22833389
 OpenBabel05082101102D

 72 72  0  0  1  0  0  0  0  0999 V2000
    7.5961   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -3.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9210   -1.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6531   -0.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -4.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250   -7.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3852   -0.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2871   -4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6531   -1.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1060   -6.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    3.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3852    2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1172    4.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -3.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3852    1.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1172    5.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5191    0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5182   -7.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5191   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9832    5.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8493    7.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8493    8.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4632    2.4102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7746    2.3851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3293    3.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7278    4.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6239   -3.0987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -3.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9051    6.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5066    5.3851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0042   -7.4243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1953    5.4102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2293    8.4928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11  3  1  0  0  0  0
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M  END
>  <PUBCHEM_COMPOUND_CID>
22833389

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
420

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAABEBIAAAACQAAFAAADAAHI6KyAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)tetrahydrofuran-2-yl]-2-hydroxy-ethyl] dodecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
dodecanoic acid [(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)-2-oxolanyl]-2-hydroxyethyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>)-2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl] dodecanoate

>  <PUBCHEM_IUPAC_NAME>
[(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl] dodecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethyloxy)oxolan-2-yl]-2-oxidanyl-ethyl] dodecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lauric acid [(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)tetrahydrofuran-2-yl]-2-hydroxy-ethyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-20(26)29-16-18(25)21-22(28-15-13-24)19(17-30-21)27-14-12-23/h18-19,21-25H,2-17H2,1H3/t18-,19+,21-,22-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
CRBBOOXGHMTWOC-NPDDRXJXSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
434.287968

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H42O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
434.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC(=O)OCC(C1C(C(CO1)OCCO)OCCO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)OCCO)OCCO)O

>  <PUBCHEM_CACTVS_TPSA>
115

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.287968

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  32  6
9  2  5
11  3  6
13  4  6

$$$$
