[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate

C23H42O6 — CID 173415992

IUPAC[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C23H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)23(28)20(25)18-24/h9-10,18,20-21,23,25-26,28H,2-8,11-17,19H2,1H3/t20-,21+,23+/m0/s1
InChIKeyZUQSHALJIAWFGB-QZNHQXDQSA-N
MW414.58 g/mol
LogP3.85
Rot. Bonds20

About [(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate

[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate (PubChem CID 173415992) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is [(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate.

Molecular Properties

Compound Name[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate
PubChem CID173415992
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Name[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C23H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)23(28)20(25)18-24/h9-10,18,20-21,23,25-26,28H,2-8,11-17,19H2,1H3/t20-,21+,23+/m0/s1
InChIKeyZUQSHALJIAWFGB-QZNHQXDQSA-N
XLogP3.85
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate
CID 88664091
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate
CID 90764900
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
CID 131801742
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (E)-octadec-9-enoate
CID 124524475
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (Z)-icos-11-enoate
CID 131801762
[(2S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 131801890
(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
CID 5363257
[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
CID 24802520
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801909
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (Z)-hexadec-7-enoate
CID 131801715

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate?
The IUPAC name of [(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate (CID 173415992) is [(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate.
What is the SMILES notation for [(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate?
The canonical SMILES for [(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)[C@H](O)[C@@H](O)C=O.
What is the InChIKey of [(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate?
The InChIKey is ZUQSHALJIAWFGB-QZNHQXDQSA-N. The full InChI is InChI=1S/C23H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)23(28)20(25)18-24/h9-10,18,20-21,23,25-26,28H,2-8,11-17,19H2,1H3/t20-,21+,23+/m0/s1.
What are the key properties of [(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate?
[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate has a molecular weight of 414.58 g/mol, XLogP of 3.85, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate is sourced from PubChem (CID 173415992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).