methyl 3-hydroxy-7-[(1R,2R)-2-(3-hydroxyoctyl)cyclopentyl]-6-methylheptanoate

C22H42O4 — CID 57321159

IUPACmethyl 3-hydroxy-7-[(1R,2R)-2-(3-hydroxyoctyl)cyclopentyl]-6-methylheptanoate
SMILESCCCCCC(O)CC[C@H]1CCC[C@@H]1CC(C)CCC(O)CC(=O)OC
InChIInChI=1S/C22H42O4/c1-4-5-6-10-20(23)14-12-18-8-7-9-19(18)15-17(2)11-13-21(24)16-22(25)26-3/h17-21,23-24H,4-16H2,1-3H3/t17?,18-,19-,20?,21?/m1/s1
InChIKeyYLHVCOATZVNWFX-VAOVLXHWSA-N
MW370.57 g/mol
LogP4.85
Rot. Bonds14

About methyl 3-hydroxy-7-[(1R,2R)-2-(3-hydroxyoctyl)cyclopentyl]-6-methylheptanoate

methyl 3-hydroxy-7-[(1R,2R)-2-(3-hydroxyoctyl)cyclopentyl]-6-methylheptanoate (PubChem CID 57321159) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is methyl 3-hydroxy-7-[(1R,2R)-2-(3-hydroxyoctyl)cyclopentyl]-6-methylheptanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-7-[(1R,2R)-2-(3-hydroxyoctyl)cyclopentyl]-6-methylheptanoate
PubChem CID57321159
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namemethyl 3-hydroxy-7-[(1R,2R)-2-(3-hydroxyoctyl)cyclopentyl]-6-methylheptanoate
SMILESCCCCCC(O)CC[C@H]1CCC[C@@H]1CC(C)CCC(O)CC(=O)OC
InChIInChI=1S/C22H42O4/c1-4-5-6-10-20(23)14-12-18-8-7-9-19(18)15-17(2)11-13-21(24)16-22(25)26-3/h17-21,23-24H,4-16H2,1-3H3/t17?,18-,19-,20?,21?/m1/s1
InChIKeyYLHVCOATZVNWFX-VAOVLXHWSA-N
XLogP4.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.57
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-hydroxy-7-[(1R,2R)-2-(3-hydroxyoctyl)cyclopentyl]-6-methylheptanoate 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 3-hydroxy-7-[(1R,2R)-2-(3-hydroxyoctyl)cyclopentyl]-6-methylheptanoate?
The IUPAC name of methyl 3-hydroxy-7-[(1R,2R)-2-(3-hydroxyoctyl)cyclopentyl]-6-methylheptanoate (CID 57321159) is methyl 3-hydroxy-7-[(1R,2R)-2-(3-hydroxyoctyl)cyclopentyl]-6-methylheptanoate.
What is the SMILES notation for methyl 3-hydroxy-7-[(1R,2R)-2-(3-hydroxyoctyl)cyclopentyl]-6-methylheptanoate?
The canonical SMILES for methyl 3-hydroxy-7-[(1R,2R)-2-(3-hydroxyoctyl)cyclopentyl]-6-methylheptanoate is CCCCCC(O)CC[C@H]1CCC[C@@H]1CC(C)CCC(O)CC(=O)OC.
What is the InChIKey of methyl 3-hydroxy-7-[(1R,2R)-2-(3-hydroxyoctyl)cyclopentyl]-6-methylheptanoate?
The InChIKey is YLHVCOATZVNWFX-VAOVLXHWSA-N. The full InChI is InChI=1S/C22H42O4/c1-4-5-6-10-20(23)14-12-18-8-7-9-19(18)15-17(2)11-13-21(24)16-22(25)26-3/h17-21,23-24H,4-16H2,1-3H3/t17?,18-,19-,20?,21?/m1/s1.
What are the key properties of methyl 3-hydroxy-7-[(1R,2R)-2-(3-hydroxyoctyl)cyclopentyl]-6-methylheptanoate?
methyl 3-hydroxy-7-[(1R,2R)-2-(3-hydroxyoctyl)cyclopentyl]-6-methylheptanoate has a molecular weight of 370.57 g/mol, XLogP of 4.85, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-7-[(1R,2R)-2-(3-hydroxyoctyl)cyclopentyl]-6-methylheptanoate is sourced from PubChem (CID 57321159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).