[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

C23H40O6 — CID 141182457

IUPAC[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)29-23-22(27)21(26)19(24)18-28-23/h6-7,9-10,19,21-24,26-27H,2-5,8,11-18H2,1H3/b7-6-,10-9-/t19-,21-,22+,23?/m1/s1
InChIKeyCETJCAVHXCTDSZ-KSFBZLCMSA-N
MW412.57 g/mol
LogP3.78
Rot. Bonds15

About [(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 141182457) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is [(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID141182457
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)29-23-22(27)21(26)19(24)18-28-23/h6-7,9-10,19,21-24,26-27H,2-5,8,11-18H2,1H3/b7-6-,10-9-/t19-,21-,22+,23?/m1/s1
InChIKeyCETJCAVHXCTDSZ-KSFBZLCMSA-N
XLogP3.78
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Launch Full Analysis

Related Compounds

[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 140999708
[(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate
CID 163106521
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyoxane-2-carboxylate
CID 171392391
[(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155456376
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-octadec-9-enoate
CID 25262459
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
CID 74000395
(2-hydroxy-1,3,2-dioxaborinan-5-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 53231487
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 89464079
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 141182457) is [(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1OC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is CETJCAVHXCTDSZ-KSFBZLCMSA-N. The full InChI is InChI=1S/C23H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)29-23-22(27)21(26)19(24)18-28-23/h6-7,9-10,19,21-24,26-27H,2-5,8,11-18H2,1H3/b7-6-,10-9-/t19-,21-,22+,23?/m1/s1.
What are the key properties of [(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?
[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 412.57 g/mol, XLogP of 3.78, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 141182457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).