methyl 7-[(2R,3S)-3-ethoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate

C23H40O5 — CID 57256086

IUPACmethyl 7-[(2R,3S)-3-ethoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate
SMILESCCO[C@H]1CCC(O)(CCCCC=CC(=O)OC)[C@@H]1C=CCCCCCCO
InChIInChI=1S/C23H40O5/c1-3-28-21-16-18-23(26,17-12-8-7-11-15-22(25)27-2)20(21)14-10-6-4-5-9-13-19-24/h10-11,14-15,20-21,24,26H,3-9,12-13,16-19H2,1-2H3/t20-,21+,23?/m1/s1
InChIKeyQVCQQMPMKXZYQP-VXVSGHKGSA-N
MW396.57 g/mol
LogP4.32
Rot. Bonds15

About methyl 7-[(2R,3S)-3-ethoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate

methyl 7-[(2R,3S)-3-ethoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate (PubChem CID 57256086) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is methyl 7-[(2R,3S)-3-ethoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl 7-[(2R,3S)-3-ethoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate
PubChem CID57256086
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Namemethyl 7-[(2R,3S)-3-ethoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate
SMILESCCO[C@H]1CCC(O)(CCCCC=CC(=O)OC)[C@@H]1C=CCCCCCCO
InChIInChI=1S/C23H40O5/c1-3-28-21-16-18-23(26,17-12-8-7-11-15-22(25)27-2)20(21)14-10-6-4-5-9-13-19-24/h10-11,14-15,20-21,24,26H,3-9,12-13,16-19H2,1-2H3/t20-,21+,23?/m1/s1
InChIKeyQVCQQMPMKXZYQP-VXVSGHKGSA-N
XLogP4.32
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.32
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 7-[(2R,3S)-3-ethoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate 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 methyl 7-[(2R,3S)-3-ethoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate?
The IUPAC name of methyl 7-[(2R,3S)-3-ethoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate (CID 57256086) is methyl 7-[(2R,3S)-3-ethoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate.
What is the SMILES notation for methyl 7-[(2R,3S)-3-ethoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate?
The canonical SMILES for methyl 7-[(2R,3S)-3-ethoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate is CCO[C@H]1CCC(O)(CCCCC=CC(=O)OC)[C@@H]1C=CCCCCCCO.
What is the InChIKey of methyl 7-[(2R,3S)-3-ethoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate?
The InChIKey is QVCQQMPMKXZYQP-VXVSGHKGSA-N. The full InChI is InChI=1S/C23H40O5/c1-3-28-21-16-18-23(26,17-12-8-7-11-15-22(25)27-2)20(21)14-10-6-4-5-9-13-19-24/h10-11,14-15,20-21,24,26H,3-9,12-13,16-19H2,1-2H3/t20-,21+,23?/m1/s1.
What are the key properties of methyl 7-[(2R,3S)-3-ethoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate?
methyl 7-[(2R,3S)-3-ethoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate has a molecular weight of 396.57 g/mol, XLogP of 4.32, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R,3S)-3-ethoxy-1-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentyl]hept-2-enoate is sourced from PubChem (CID 57256086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).