(3R,5S)-5-(methoxymethyl)-3-octadeca-9,11-diynyloxolan-2-one

C24H38O3 — CID 54589745

IUPAC(3R,5S)-5-(methoxymethyl)-3-octadeca-9,11-diynyloxolan-2-one
SMILESCCCCCCC#CC#CCCCCCCCC[C@@H]1C[C@@H](COC)OC1=O
InChIInChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(21-26-2)27-24(22)25/h22-23H,3-7,12-21H2,1-2H3/t22-,23+/m1/s1
InChIKeyXLYZJZNKBWNURX-PKTZIBPZSA-N
MW374.57 g/mol
LogP5.66
Rot. Bonds14

About (3R,5S)-5-(methoxymethyl)-3-octadeca-9,11-diynyloxolan-2-one

(3R,5S)-5-(methoxymethyl)-3-octadeca-9,11-diynyloxolan-2-one (PubChem CID 54589745) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is (3R,5S)-5-(methoxymethyl)-3-octadeca-9,11-diynyloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(methoxymethyl)-3-octadeca-9,11-diynyloxolan-2-one
PubChem CID54589745
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name(3R,5S)-5-(methoxymethyl)-3-octadeca-9,11-diynyloxolan-2-one
SMILESCCCCCCC#CC#CCCCCCCCC[C@@H]1C[C@@H](COC)OC1=O
InChIInChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(21-26-2)27-24(22)25/h22-23H,3-7,12-21H2,1-2H3/t22-,23+/m1/s1
InChIKeyXLYZJZNKBWNURX-PKTZIBPZSA-N
XLogP5.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.66
H-Bond Donors ≤ 50
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 (3R,5S)-5-(methoxymethyl)-3-octadeca-9,11-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 (3R,5S)-5-(methoxymethyl)-3-octadeca-9,11-diynyloxolan-2-one?
The IUPAC name of (3R,5S)-5-(methoxymethyl)-3-octadeca-9,11-diynyloxolan-2-one (CID 54589745) is (3R,5S)-5-(methoxymethyl)-3-octadeca-9,11-diynyloxolan-2-one.
What is the SMILES notation for (3R,5S)-5-(methoxymethyl)-3-octadeca-9,11-diynyloxolan-2-one?
The canonical SMILES for (3R,5S)-5-(methoxymethyl)-3-octadeca-9,11-diynyloxolan-2-one is CCCCCCC#CC#CCCCCCCCC[C@@H]1C[C@@H](COC)OC1=O.
What is the InChIKey of (3R,5S)-5-(methoxymethyl)-3-octadeca-9,11-diynyloxolan-2-one?
The InChIKey is XLYZJZNKBWNURX-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(21-26-2)27-24(22)25/h22-23H,3-7,12-21H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of (3R,5S)-5-(methoxymethyl)-3-octadeca-9,11-diynyloxolan-2-one?
(3R,5S)-5-(methoxymethyl)-3-octadeca-9,11-diynyloxolan-2-one has a molecular weight of 374.57 g/mol, XLogP of 5.66, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(methoxymethyl)-3-octadeca-9,11-diynyloxolan-2-one is sourced from PubChem (CID 54589745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).