[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate

C34H64O7 — CID 157003036

IUPAC[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
SMILESCCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC
InChIInChI=1S/C34H64O7/c1-3-5-7-9-11-12-13-14-18-22-26-33(38)40-29-30(28-35)41-34(39)27-23-19-15-17-21-25-32(37)31(36)24-20-16-10-8-6-4-2/h16,20,30-32,35-37H,3-15,17-19,21-29H2,1-2H3/b20-16-/t30-,31-,32-/m0/s1
InChIKeyAOKMVADNVMYCOK-WLBQFPOHSA-N
MW584.88 g/mol
LogP7.72
Rot. Bonds30

About [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate

[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate (PubChem CID 157003036) has the molecular formula C34H64O7 and a molecular weight of 584.88 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate.

Molecular Properties

Compound Name[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
PubChem CID157003036
Molecular FormulaC34H64O7
Molecular Weight584.88 g/mol
Exact Mass584.47
IUPAC Name[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
SMILESCCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC
InChIInChI=1S/C34H64O7/c1-3-5-7-9-11-12-13-14-18-22-26-33(38)40-29-30(28-35)41-34(39)27-23-19-15-17-21-25-32(37)31(36)24-20-16-10-8-6-4-2/h16,20,30-32,35-37H,3-15,17-19,21-29H2,1-2H3/b20-16-/t30-,31-,32-/m0/s1
InChIKeyAOKMVADNVMYCOK-WLBQFPOHSA-N
XLogP7.72
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.88
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-hydroxy-3-octanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
CID 157005278
[(2S)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-hydroxypropyl] 17-methyloctadecanoate
CID 157007978
[(2S)-3-hydroxy-2-(12-methyltetradecanoyloxy)propyl] (Z,9R,10R)-9,10-dihydroxyoctadec-12-enoate
CID 157005695
[(2S)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-hydroxypropyl] docosanoate
CID 157004838
[3-(12,13-dihydroxyoctadec-9-enoyloxy)-2-octadec-9-enoyloxypropyl] 9,10-dihydroxyoctadec-12-enoate
CID 76830406
[(2S)-1-hydroxy-3-(10-methyldodecanoyloxy)propan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
CID 157005462
[(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
CID 157005879
2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl 9,10-dihydroxyoctadecanoate
CID 102476861
[(2S)-1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 56936372
[(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] pentacosanoate
CID 134764864
[1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
CID 138314894
[(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate
CID 134757492

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?
The IUPAC name of [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate (CID 157003036) is [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate.
What is the SMILES notation for [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?
The canonical SMILES for [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate is CCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?
The InChIKey is AOKMVADNVMYCOK-WLBQFPOHSA-N. The full InChI is InChI=1S/C34H64O7/c1-3-5-7-9-11-12-13-14-18-22-26-33(38)40-29-30(28-35)41-34(39)27-23-19-15-17-21-25-32(37)31(36)24-20-16-10-8-6-4-2/h16,20,30-32,35-37H,3-15,17-19,21-29H2,1-2H3/b20-16-/t30-,31-,32-/m0/s1.
What are the key properties of [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate has a molecular weight of 584.88 g/mol, XLogP of 7.72, 30 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate is sourced from PubChem (CID 157003036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).