(5S)-5-[(1R,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-5-methyloxolan-2-one

C22H36O3 — CID 102130906

IUPAC(5S)-5-[(1R,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-5-methyloxolan-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H](O)[C@]1(C)CCC(=O)O1
InChIInChI=1S/C22H36O3/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(23)22(5)16-15-21(24)25-22/h9,11,13,20,23H,6-8,10,12,14-16H2,1-5H3/b18-11+,19-13+/t20-,22+/m1/s1
InChIKeyFMCVIMRVTTZJJB-HXNVHFGHSA-N
MW348.53 g/mol
LogP5.64
Rot. Bonds10

About (5S)-5-[(1R,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-5-methyloxolan-2-one

(5S)-5-[(1R,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-5-methyloxolan-2-one (PubChem CID 102130906) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (5S)-5-[(1R,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1R,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-5-methyloxolan-2-one
PubChem CID102130906
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(5S)-5-[(1R,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-5-methyloxolan-2-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H](O)[C@]1(C)CCC(=O)O1
InChIInChI=1S/C22H36O3/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(23)22(5)16-15-21(24)25-22/h9,11,13,20,23H,6-8,10,12,14-16H2,1-5H3/b18-11+,19-13+/t20-,22+/m1/s1
InChIKeyFMCVIMRVTTZJJB-HXNVHFGHSA-N
XLogP5.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S)-5-[(1R,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-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,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-5-methyloxolan-2-one?
The IUPAC name of (5S)-5-[(1R,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-5-methyloxolan-2-one (CID 102130906) is (5S)-5-[(1R,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-5-methyloxolan-2-one.
What is the SMILES notation for (5S)-5-[(1R,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-5-methyloxolan-2-one?
The canonical SMILES for (5S)-5-[(1R,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-5-methyloxolan-2-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H](O)[C@]1(C)CCC(=O)O1.
What is the InChIKey of (5S)-5-[(1R,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-5-methyloxolan-2-one?
The InChIKey is FMCVIMRVTTZJJB-HXNVHFGHSA-N. The full InChI is InChI=1S/C22H36O3/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(23)22(5)16-15-21(24)25-22/h9,11,13,20,23H,6-8,10,12,14-16H2,1-5H3/b18-11+,19-13+/t20-,22+/m1/s1.
What are the key properties of (5S)-5-[(1R,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-5-methyloxolan-2-one?
(5S)-5-[(1R,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-5-methyloxolan-2-one has a molecular weight of 348.53 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-5-methyloxolan-2-one is sourced from PubChem (CID 102130906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).