methyl 7-[(2R,3R,5S)-2-(8-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-2-enoate

C23H40O5 — CID 57258313

IUPACmethyl 7-[(2R,3R,5S)-2-(8-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-2-enoate
SMILESCOC(=O)C=CCCCCC1[C@@H](OC)C[C@@H](OC)[C@@H]1C=CCCCCCCO
InChIInChI=1S/C23H40O5/c1-26-21-18-22(27-2)20(15-11-7-8-12-16-23(25)28-3)19(21)14-10-6-4-5-9-13-17-24/h10,12,14,16,19-22,24H,4-9,11,13,15,17-18H2,1-3H3/t19-,20?,21-,22+/m1/s1
InChIKeyISXHNSHMZWCAAN-XCSKNGGISA-N
MW396.57 g/mol
LogP4.44
Rot. Bonds15

About methyl 7-[(2R,3R,5S)-2-(8-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-2-enoate

methyl 7-[(2R,3R,5S)-2-(8-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-2-enoate (PubChem CID 57258313) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is methyl 7-[(2R,3R,5S)-2-(8-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl 7-[(2R,3R,5S)-2-(8-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-2-enoate
PubChem CID57258313
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Namemethyl 7-[(2R,3R,5S)-2-(8-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-2-enoate
SMILESCOC(=O)C=CCCCCC1[C@@H](OC)C[C@@H](OC)[C@@H]1C=CCCCCCCO
InChIInChI=1S/C23H40O5/c1-26-21-18-22(27-2)20(15-11-7-8-12-16-23(25)28-3)19(21)14-10-6-4-5-9-13-17-24/h10,12,14,16,19-22,24H,4-9,11,13,15,17-18H2,1-3H3/t19-,20?,21-,22+/m1/s1
InChIKeyISXHNSHMZWCAAN-XCSKNGGISA-N
XLogP4.44
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.44
H-Bond Donors ≤ 51
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,3R,5S)-2-(8-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]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,3R,5S)-2-(8-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-2-enoate?
The IUPAC name of methyl 7-[(2R,3R,5S)-2-(8-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-2-enoate (CID 57258313) is methyl 7-[(2R,3R,5S)-2-(8-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-2-enoate.
What is the SMILES notation for methyl 7-[(2R,3R,5S)-2-(8-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-2-enoate?
The canonical SMILES for methyl 7-[(2R,3R,5S)-2-(8-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-2-enoate is COC(=O)C=CCCCCC1[C@@H](OC)C[C@@H](OC)[C@@H]1C=CCCCCCCO.
What is the InChIKey of methyl 7-[(2R,3R,5S)-2-(8-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-2-enoate?
The InChIKey is ISXHNSHMZWCAAN-XCSKNGGISA-N. The full InChI is InChI=1S/C23H40O5/c1-26-21-18-22(27-2)20(15-11-7-8-12-16-23(25)28-3)19(21)14-10-6-4-5-9-13-17-24/h10,12,14,16,19-22,24H,4-9,11,13,15,17-18H2,1-3H3/t19-,20?,21-,22+/m1/s1.
What are the key properties of methyl 7-[(2R,3R,5S)-2-(8-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-2-enoate?
methyl 7-[(2R,3R,5S)-2-(8-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-2-enoate has a molecular weight of 396.57 g/mol, XLogP of 4.44, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R,3R,5S)-2-(8-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-2-enoate is sourced from PubChem (CID 57258313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).