(5S)-5-[(1R,2E,6S,8E)-1-hydroxy-6,8,12-trimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one

C21H36O3 — CID 118727263

IUPAC(5S)-5-[(1R,2E,6S,8E)-1-hydroxy-6,8,12-trimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one
SMILESC/C(=C\CCC(C)C)C[C@@H](C)CC/C=C/[C@@H](O)[C@]1(C)CCC(=O)O1
InChIInChI=1S/C21H36O3/c1-16(2)9-8-11-18(4)15-17(3)10-6-7-12-19(22)21(5)14-13-20(23)24-21/h7,11-12,16-17,19,22H,6,8-10,13-15H2,1-5H3/b12-7+,18-11+/t17-,19+,21-/m0/s1
InChIKeyUXIUCCJUVYYZEH-PGZZTNIMSA-N
MW336.52 g/mol
LogP5.19
Rot. Bonds10

About (5S)-5-[(1R,2E,6S,8E)-1-hydroxy-6,8,12-trimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one

(5S)-5-[(1R,2E,6S,8E)-1-hydroxy-6,8,12-trimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one (PubChem CID 118727263) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (5S)-5-[(1R,2E,6S,8E)-1-hydroxy-6,8,12-trimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1R,2E,6S,8E)-1-hydroxy-6,8,12-trimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one
PubChem CID118727263
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(5S)-5-[(1R,2E,6S,8E)-1-hydroxy-6,8,12-trimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one
SMILESC/C(=C\CCC(C)C)C[C@@H](C)CC/C=C/[C@@H](O)[C@]1(C)CCC(=O)O1
InChIInChI=1S/C21H36O3/c1-16(2)9-8-11-18(4)15-17(3)10-6-7-12-19(22)21(5)14-13-20(23)24-21/h7,11-12,16-17,19,22H,6,8-10,13-15H2,1-5H3/b12-7+,18-11+/t17-,19+,21-/m0/s1
InChIKeyUXIUCCJUVYYZEH-PGZZTNIMSA-N
XLogP5.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S)-5-[(1R,2E,6S,8E)-1-hydroxy-6,8,12-trimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1R,2E,6S,8E)-1-hydroxy-6,8,12-trimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one?
The IUPAC name of (5S)-5-[(1R,2E,6S,8E)-1-hydroxy-6,8,12-trimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one (CID 118727263) is (5S)-5-[(1R,2E,6S,8E)-1-hydroxy-6,8,12-trimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one.
What is the SMILES notation for (5S)-5-[(1R,2E,6S,8E)-1-hydroxy-6,8,12-trimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one?
The canonical SMILES for (5S)-5-[(1R,2E,6S,8E)-1-hydroxy-6,8,12-trimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one is C/C(=C\CCC(C)C)C[C@@H](C)CC/C=C/[C@@H](O)[C@]1(C)CCC(=O)O1.
What is the InChIKey of (5S)-5-[(1R,2E,6S,8E)-1-hydroxy-6,8,12-trimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one?
The InChIKey is UXIUCCJUVYYZEH-PGZZTNIMSA-N. The full InChI is InChI=1S/C21H36O3/c1-16(2)9-8-11-18(4)15-17(3)10-6-7-12-19(22)21(5)14-13-20(23)24-21/h7,11-12,16-17,19,22H,6,8-10,13-15H2,1-5H3/b12-7+,18-11+/t17-,19+,21-/m0/s1.
What are the key properties of (5S)-5-[(1R,2E,6S,8E)-1-hydroxy-6,8,12-trimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one?
(5S)-5-[(1R,2E,6S,8E)-1-hydroxy-6,8,12-trimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one has a molecular weight of 336.52 g/mol, XLogP of 5.19, 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,6S,8E)-1-hydroxy-6,8,12-trimethyltrideca-2,8-dienyl]-5-methyloxolan-2-one is sourced from PubChem (CID 118727263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).