(5S)-5-[(1R,2E,8E)-1-hydroxy-8,12-dimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one

C20H34O3 — CID 118727262

IUPAC(5S)-5-[(1R,2E,8E)-1-hydroxy-8,12-dimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one
SMILESC/C(=C\CCC(C)C)CCCC/C=C/[C@@H](O)[C@]1(C)CCC(=O)O1
InChIInChI=1S/C20H34O3/c1-16(2)10-9-12-17(3)11-7-5-6-8-13-18(21)20(4)15-14-19(22)23-20/h8,12-13,16,18,21H,5-7,9-11,14-15H2,1-4H3/b13-8+,17-12+/t18-,20+/m1/s1
InChIKeyMJWOZQLPCOHBNY-MDXWTJEISA-N
MW322.49 g/mol
LogP4.94
Rot. Bonds10

About (5S)-5-[(1R,2E,8E)-1-hydroxy-8,12-dimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one

(5S)-5-[(1R,2E,8E)-1-hydroxy-8,12-dimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one (PubChem CID 118727262) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (5S)-5-[(1R,2E,8E)-1-hydroxy-8,12-dimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1R,2E,8E)-1-hydroxy-8,12-dimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one
PubChem CID118727262
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(5S)-5-[(1R,2E,8E)-1-hydroxy-8,12-dimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one
SMILESC/C(=C\CCC(C)C)CCCC/C=C/[C@@H](O)[C@]1(C)CCC(=O)O1
InChIInChI=1S/C20H34O3/c1-16(2)10-9-12-17(3)11-7-5-6-8-13-18(21)20(4)15-14-19(22)23-20/h8,12-13,16,18,21H,5-7,9-11,14-15H2,1-4H3/b13-8+,17-12+/t18-,20+/m1/s1
InChIKeyMJWOZQLPCOHBNY-MDXWTJEISA-N
XLogP4.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (5S)-5-[(1R,2E,8E)-1-hydroxy-8,12-dimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one?
The IUPAC name of (5S)-5-[(1R,2E,8E)-1-hydroxy-8,12-dimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one (CID 118727262) is (5S)-5-[(1R,2E,8E)-1-hydroxy-8,12-dimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one.
What is the SMILES notation for (5S)-5-[(1R,2E,8E)-1-hydroxy-8,12-dimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one?
The canonical SMILES for (5S)-5-[(1R,2E,8E)-1-hydroxy-8,12-dimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one is C/C(=C\CCC(C)C)CCCC/C=C/[C@@H](O)[C@]1(C)CCC(=O)O1.
What is the InChIKey of (5S)-5-[(1R,2E,8E)-1-hydroxy-8,12-dimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one?
The InChIKey is MJWOZQLPCOHBNY-MDXWTJEISA-N. The full InChI is InChI=1S/C20H34O3/c1-16(2)10-9-12-17(3)11-7-5-6-8-13-18(21)20(4)15-14-19(22)23-20/h8,12-13,16,18,21H,5-7,9-11,14-15H2,1-4H3/b13-8+,17-12+/t18-,20+/m1/s1.
What are the key properties of (5S)-5-[(1R,2E,8E)-1-hydroxy-8,12-dimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one?
(5S)-5-[(1R,2E,8E)-1-hydroxy-8,12-dimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one has a molecular weight of 322.49 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R,2E,8E)-1-hydroxy-8,12-dimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one is sourced from PubChem (CID 118727262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).