4-[3-[[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoic acid

C20H32O6 — CID 53481368

IUPAC4-[3-[[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)O)C(=O)C[C@@H]1O
InChIInChI=1S/C20H32O6/c1-2-3-4-6-13(21)9-10-14-15(17(23)12-16(14)22)11-19-18(26-19)7-5-8-20(24)25/h9-10,13-16,18-19,21-22H,2-8,11-12H2,1H3,(H,24,25)/b10-9+/t13-,14-,15-,16-,18?,19?/m0/s1
InChIKeyCBOBGOJUDRNUHE-HHECASJMSA-N
MW368.47 g/mol
LogP2.46
Rot. Bonds12

About 4-[3-[[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoic acid

4-[3-[[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoic acid (PubChem CID 53481368) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is 4-[3-[[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoic acid
PubChem CID53481368
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name4-[3-[[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)O)C(=O)C[C@@H]1O
InChIInChI=1S/C20H32O6/c1-2-3-4-6-13(21)9-10-14-15(17(23)12-16(14)22)11-19-18(26-19)7-5-8-20(24)25/h9-10,13-16,18-19,21-22H,2-8,11-12H2,1H3,(H,24,25)/b10-9+/t13-,14-,15-,16-,18?,19?/m0/s1
InChIKeyCBOBGOJUDRNUHE-HHECASJMSA-N
XLogP2.46
TPSA107.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.46
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[3-[[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoic acid 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 4-[3-[[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoic acid?
The IUPAC name of 4-[3-[[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoic acid (CID 53481368) is 4-[3-[[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoic acid.
What is the SMILES notation for 4-[3-[[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoic acid?
The canonical SMILES for 4-[3-[[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoic acid is CCCCC[C@H](O)/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)O)C(=O)C[C@@H]1O.
What is the InChIKey of 4-[3-[[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoic acid?
The InChIKey is CBOBGOJUDRNUHE-HHECASJMSA-N. The full InChI is InChI=1S/C20H32O6/c1-2-3-4-6-13(21)9-10-14-15(17(23)12-16(14)22)11-19-18(26-19)7-5-8-20(24)25/h9-10,13-16,18-19,21-22H,2-8,11-12H2,1H3,(H,24,25)/b10-9+/t13-,14-,15-,16-,18?,19?/m0/s1.
What are the key properties of 4-[3-[[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoic acid?
4-[3-[[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoic acid has a molecular weight of 368.47 g/mol, XLogP of 2.46, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoic acid is sourced from PubChem (CID 53481368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).