(3R,5S)-5-(hydroxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one

C23H38O3 — CID 54589746

IUPAC(3R,5S)-5-(hydroxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one
SMILESC=CCCCCCCC#CCCCCCCCC[C@@H]1C[C@@H](CO)OC1=O
InChIInChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(20-24)26-23(21)25/h2,21-22,24H,1,3-8,11-20H2/t21-,22+/m1/s1
InChIKeyIGIJVQKQLNOUGZ-YADHBBJMSA-N
MW362.55 g/mol
LogP5.56
Rot. Bonds15

About (3R,5S)-5-(hydroxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one

(3R,5S)-5-(hydroxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one (PubChem CID 54589746) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is (3R,5S)-5-(hydroxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(hydroxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one
PubChem CID54589746
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name(3R,5S)-5-(hydroxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one
SMILESC=CCCCCCCC#CCCCCCCCC[C@@H]1C[C@@H](CO)OC1=O
InChIInChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(20-24)26-23(21)25/h2,21-22,24H,1,3-8,11-20H2/t21-,22+/m1/s1
InChIKeyIGIJVQKQLNOUGZ-YADHBBJMSA-N
XLogP5.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 55.56
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R,5S)-5-(hydroxymethyl)-3-octadec-17-en-9-ynyloxolan-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

Related Compounds

(2s,3r,4r)-3-Hydroxy-4-methyl-2-(eicos-11'-yn-19'-enyl)butanolide
CID 6712596
Oropheolide
CID 44606075
9,10-Dihydrooropheolide
CID 46879782
Debilisone A
CID 46919580
Debilisone D
CID 46919583
Debilisone E
CID 46919678
Debilisone F
CID 46919679
Rubrenolide
CID 10881073
(3R,4R,5R)-3-[(11E)-hexadeca-11,15-dien-9-ynyl]-4-hydroxy-5-methyloxolan-2-one
CID 38358680
(3R,5S)-5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one
CID 9977730
Debilisone C
CID 46919582
Saccopetrina
CID 49864286

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(hydroxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one?
The IUPAC name of (3R,5S)-5-(hydroxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one (CID 54589746) is (3R,5S)-5-(hydroxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one.
What is the SMILES notation for (3R,5S)-5-(hydroxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one?
The canonical SMILES for (3R,5S)-5-(hydroxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one is C=CCCCCCCC#CCCCCCCCC[C@@H]1C[C@@H](CO)OC1=O.
What is the InChIKey of (3R,5S)-5-(hydroxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one?
The InChIKey is IGIJVQKQLNOUGZ-YADHBBJMSA-N. The full InChI is InChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(20-24)26-23(21)25/h2,21-22,24H,1,3-8,11-20H2/t21-,22+/m1/s1.
What are the key properties of (3R,5S)-5-(hydroxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one?
(3R,5S)-5-(hydroxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one has a molecular weight of 362.55 g/mol, XLogP of 5.56, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(hydroxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one is sourced from PubChem (CID 54589746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).