(3S,5S)-5-(hydroxymethyl)-3-icosa-11,13-diynyloxolan-2-one

C25H40O3 — CID 46919580

IUPAC(3S,5S)-5-(hydroxymethyl)-3-icosa-11,13-diynyloxolan-2-one
SMILESCCCCCCC#CC#CCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O
InChIInChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-24(22-26)28-25(23)27/h23-24,26H,2-6,11-22H2,1H3/t23-,24-/m0/s1
InChIKeyDOLRGEUCSXXZRK-ZEQRLZLVSA-N
MW388.59 g/mol
LogP5.79
Rot. Bonds15

About (3S,5S)-5-(hydroxymethyl)-3-icosa-11,13-diynyloxolan-2-one

(3S,5S)-5-(hydroxymethyl)-3-icosa-11,13-diynyloxolan-2-one (PubChem CID 46919580) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is (3S,5S)-5-(hydroxymethyl)-3-icosa-11,13-diynyloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(hydroxymethyl)-3-icosa-11,13-diynyloxolan-2-one
PubChem CID46919580
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name(3S,5S)-5-(hydroxymethyl)-3-icosa-11,13-diynyloxolan-2-one
SMILESCCCCCCC#CC#CCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O
InChIInChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-24(22-26)28-25(23)27/h23-24,26H,2-6,11-22H2,1H3/t23-,24-/m0/s1
InChIKeyDOLRGEUCSXXZRK-ZEQRLZLVSA-N
XLogP5.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5S)-5-(hydroxymethyl)-3-icosa-11,13-diynyloxolan-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 (3S,5S)-5-(hydroxymethyl)-3-icosa-11,13-diynyloxolan-2-one?
The IUPAC name of (3S,5S)-5-(hydroxymethyl)-3-icosa-11,13-diynyloxolan-2-one (CID 46919580) is (3S,5S)-5-(hydroxymethyl)-3-icosa-11,13-diynyloxolan-2-one.
What is the SMILES notation for (3S,5S)-5-(hydroxymethyl)-3-icosa-11,13-diynyloxolan-2-one?
The canonical SMILES for (3S,5S)-5-(hydroxymethyl)-3-icosa-11,13-diynyloxolan-2-one is CCCCCCC#CC#CCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O.
What is the InChIKey of (3S,5S)-5-(hydroxymethyl)-3-icosa-11,13-diynyloxolan-2-one?
The InChIKey is DOLRGEUCSXXZRK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-24(22-26)28-25(23)27/h23-24,26H,2-6,11-22H2,1H3/t23-,24-/m0/s1.
What are the key properties of (3S,5S)-5-(hydroxymethyl)-3-icosa-11,13-diynyloxolan-2-one?
(3S,5S)-5-(hydroxymethyl)-3-icosa-11,13-diynyloxolan-2-one has a molecular weight of 388.59 g/mol, XLogP of 5.79, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(hydroxymethyl)-3-icosa-11,13-diynyloxolan-2-one is sourced from PubChem (CID 46919580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).