[(2R,3R,4R)-4-[(Z)-hexacos-17-enyl]-2-methyl-5-oxooxolan-3-yl] acetate

C33H60O4 — CID 10885838

IUPAC[(2R,3R,4R)-4-[(Z)-hexacos-17-enyl]-2-methyl-5-oxooxolan-3-yl] acetate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCCCC[C@H]1C(=O)O[C@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C33H60O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-31-32(37-30(3)34)29(2)36-33(31)35/h11-12,29,31-32H,4-10,13-28H2,1-3H3/b12-11-/t29-,31-,32+/m1/s1
InChIKeyDNXOMVODDOWESR-QPICGEAISA-N
MW520.84 g/mol
LogP10.03
Rot. Bonds25

About [(2R,3R,4R)-4-[(Z)-hexacos-17-enyl]-2-methyl-5-oxooxolan-3-yl] acetate

[(2R,3R,4R)-4-[(Z)-hexacos-17-enyl]-2-methyl-5-oxooxolan-3-yl] acetate (PubChem CID 10885838) has the molecular formula C33H60O4 and a molecular weight of 520.84 g/mol. Its IUPAC name is [(2R,3R,4R)-4-[(Z)-hexacos-17-enyl]-2-methyl-5-oxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-[(Z)-hexacos-17-enyl]-2-methyl-5-oxooxolan-3-yl] acetate
PubChem CID10885838
Molecular FormulaC33H60O4
Molecular Weight520.84 g/mol
Exact Mass520.45
IUPAC Name[(2R,3R,4R)-4-[(Z)-hexacos-17-enyl]-2-methyl-5-oxooxolan-3-yl] acetate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCCCC[C@H]1C(=O)O[C@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C33H60O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-31-32(37-30(3)34)29(2)36-33(31)35/h11-12,29,31-32H,4-10,13-28H2,1-3H3/b12-11-/t29-,31-,32+/m1/s1
InChIKeyDNXOMVODDOWESR-QPICGEAISA-N
XLogP10.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.84
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R)-4-[(Z)-hexacos-17-enyl]-2-methyl-5-oxooxolan-3-yl] acetate 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 [(2R,3R,4R)-4-[(Z)-hexacos-17-enyl]-2-methyl-5-oxooxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R)-4-[(Z)-hexacos-17-enyl]-2-methyl-5-oxooxolan-3-yl] acetate (CID 10885838) is [(2R,3R,4R)-4-[(Z)-hexacos-17-enyl]-2-methyl-5-oxooxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R)-4-[(Z)-hexacos-17-enyl]-2-methyl-5-oxooxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R)-4-[(Z)-hexacos-17-enyl]-2-methyl-5-oxooxolan-3-yl] acetate is CCCCCCCC/C=C\CCCCCCCCCCCCCCCC[C@H]1C(=O)O[C@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R)-4-[(Z)-hexacos-17-enyl]-2-methyl-5-oxooxolan-3-yl] acetate?
The InChIKey is DNXOMVODDOWESR-QPICGEAISA-N. The full InChI is InChI=1S/C33H60O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-31-32(37-30(3)34)29(2)36-33(31)35/h11-12,29,31-32H,4-10,13-28H2,1-3H3/b12-11-/t29-,31-,32+/m1/s1.
What are the key properties of [(2R,3R,4R)-4-[(Z)-hexacos-17-enyl]-2-methyl-5-oxooxolan-3-yl] acetate?
[(2R,3R,4R)-4-[(Z)-hexacos-17-enyl]-2-methyl-5-oxooxolan-3-yl] acetate has a molecular weight of 520.84 g/mol, XLogP of 10.03, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-[(Z)-hexacos-17-enyl]-2-methyl-5-oxooxolan-3-yl] acetate is sourced from PubChem (CID 10885838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).