(2R,3R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one

C22H38O5 — CID 6441850

IUPAC(2R,3R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
SMILESCCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)CO
InChIInChI=1S/C22H38O5/c1-3-4-13-22(2,27)14-9-12-19-18(20(25)15-21(19)26)11-8-6-5-7-10-17(24)16-23/h9,12,18-19,21,23,26-27H,3-8,10-11,13-16H2,1-2H3/b12-9+/t18-,19-,21-,22?/m1/s1
InChIKeyKZRFFIVMBRBAAB-CFZYSXGVSA-N
MW382.54 g/mol
LogP3.34
Rot. Bonds14

About (2R,3R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one

(2R,3R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one (PubChem CID 6441850) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is (2R,3R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
PubChem CID6441850
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name(2R,3R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
SMILESCCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)CO
InChIInChI=1S/C22H38O5/c1-3-4-13-22(2,27)14-9-12-19-18(20(25)15-21(19)26)11-8-6-5-7-10-17(24)16-23/h9,12,18-19,21,23,26-27H,3-8,10-11,13-16H2,1-2H3/b12-9+/t18-,19-,21-,22?/m1/s1
InChIKeyKZRFFIVMBRBAAB-CFZYSXGVSA-N
XLogP3.34
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-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 (2R,3R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one (CID 6441850) is (2R,3R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one is CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)CO.
What is the InChIKey of (2R,3R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
The InChIKey is KZRFFIVMBRBAAB-CFZYSXGVSA-N. The full InChI is InChI=1S/C22H38O5/c1-3-4-13-22(2,27)14-9-12-19-18(20(25)15-21(19)26)11-8-6-5-7-10-17(24)16-23/h9,12,18-19,21,23,26-27H,3-8,10-11,13-16H2,1-2H3/b12-9+/t18-,19-,21-,22?/m1/s1.
What are the key properties of (2R,3R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
(2R,3R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one has a molecular weight of 382.54 g/mol, XLogP of 3.34, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one is sourced from PubChem (CID 6441850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).