[(3R,4R,5R)-2-hexyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] octadeca-9,12-dienoate

C29H52O6 — CID 123474037

IUPAC[(3R,4R,5R)-2-hexyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC1(CCCCCC)O[C@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C29H52O6/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-26(31)35-29(23-21-8-6-4-2)28(33)27(32)25(24-30)34-29/h10-11,13-14,25,27-28,30,32-33H,3-9,12,15-24H2,1-2H3/t25-,27+,28-,29?/m1/s1
InChIKeyXQTFTPKRGVNWQP-CUSFRNJBSA-N
MW496.73 g/mol
LogP6.12
Rot. Bonds21

About [(3R,4R,5R)-2-hexyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] octadeca-9,12-dienoate

[(3R,4R,5R)-2-hexyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] octadeca-9,12-dienoate (PubChem CID 123474037) has the molecular formula C29H52O6 and a molecular weight of 496.73 g/mol. Its IUPAC name is [(3R,4R,5R)-2-hexyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(3R,4R,5R)-2-hexyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] octadeca-9,12-dienoate
PubChem CID123474037
Molecular FormulaC29H52O6
Molecular Weight496.73 g/mol
Exact Mass496.38
IUPAC Name[(3R,4R,5R)-2-hexyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC1(CCCCCC)O[C@H](CO)[C@H](O)[C@H]1O
InChIInChI=1S/C29H52O6/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-26(31)35-29(23-21-8-6-4-2)28(33)27(32)25(24-30)34-29/h10-11,13-14,25,27-28,30,32-33H,3-9,12,15-24H2,1-2H3/t25-,27+,28-,29?/m1/s1
InChIKeyXQTFTPKRGVNWQP-CUSFRNJBSA-N
XLogP6.12
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 56.12
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-2-hexyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] octadeca-9,12-dienoate?
The IUPAC name of [(3R,4R,5R)-2-hexyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] octadeca-9,12-dienoate (CID 123474037) is [(3R,4R,5R)-2-hexyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] octadeca-9,12-dienoate.
What is the SMILES notation for [(3R,4R,5R)-2-hexyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] octadeca-9,12-dienoate?
The canonical SMILES for [(3R,4R,5R)-2-hexyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OC1(CCCCCC)O[C@H](CO)[C@H](O)[C@H]1O.
What is the InChIKey of [(3R,4R,5R)-2-hexyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] octadeca-9,12-dienoate?
The InChIKey is XQTFTPKRGVNWQP-CUSFRNJBSA-N. The full InChI is InChI=1S/C29H52O6/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-26(31)35-29(23-21-8-6-4-2)28(33)27(32)25(24-30)34-29/h10-11,13-14,25,27-28,30,32-33H,3-9,12,15-24H2,1-2H3/t25-,27+,28-,29?/m1/s1.
What are the key properties of [(3R,4R,5R)-2-hexyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] octadeca-9,12-dienoate?
[(3R,4R,5R)-2-hexyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] octadeca-9,12-dienoate has a molecular weight of 496.73 g/mol, XLogP of 6.12, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-2-hexyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] octadeca-9,12-dienoate is sourced from PubChem (CID 123474037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).