methyl 7-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate

C22H31ClO3 — CID 11955357

IUPACmethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](c2ccc3c(c2)CCC3)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C22H31ClO3/c1-26-21(25)10-5-3-2-4-9-18-19(23)14-20(24)22(18)17-12-11-15-7-6-8-16(15)13-17/h11-13,18-20,22,24H,2-10,14H2,1H3/t18-,19+,20+,22+/m0/s1
InChIKeyOQYUUCYOTLSMRU-GPQLQYNLSA-N
MW378.94 g/mol
LogP4.76
Rot. Bonds8

About methyl 7-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate

methyl 7-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate (PubChem CID 11955357) has the molecular formula C22H31ClO3 and a molecular weight of 378.94 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate
PubChem CID11955357
Molecular FormulaC22H31ClO3
Molecular Weight378.94 g/mol
Exact Mass378.20
IUPAC Namemethyl 7-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](c2ccc3c(c2)CCC3)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C22H31ClO3/c1-26-21(25)10-5-3-2-4-9-18-19(23)14-20(24)22(18)17-12-11-15-7-6-8-16(15)13-17/h11-13,18-20,22,24H,2-10,14H2,1H3/t18-,19+,20+,22+/m0/s1
InChIKeyOQYUUCYOTLSMRU-GPQLQYNLSA-N
XLogP4.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.94
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate 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-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate (CID 11955357) is methyl 7-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](c2ccc3c(c2)CCC3)[C@H](O)C[C@H]1Cl.
What is the InChIKey of methyl 7-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate?
The InChIKey is OQYUUCYOTLSMRU-GPQLQYNLSA-N. The full InChI is InChI=1S/C22H31ClO3/c1-26-21(25)10-5-3-2-4-9-18-19(23)14-20(24)22(18)17-12-11-15-7-6-8-16(15)13-17/h11-13,18-20,22,24H,2-10,14H2,1H3/t18-,19+,20+,22+/m0/s1.
What are the key properties of methyl 7-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate?
methyl 7-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate has a molecular weight of 378.94 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,3R,5R)-5-chloro-2-(2,3-dihydro-1H-inden-5-yl)-3-hydroxycyclopentyl]heptanoate is sourced from PubChem (CID 11955357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).