methyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate

C27H39ClO4 — CID 123304570

IUPACmethyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate
SMILESCCCCC[C@@H](OC(C)=O)c1ccc([C@@H]2[C@@H](CC=CCCCC(=O)OC)CC[C@H]2Cl)cc1
InChIInChI=1S/C27H39ClO4/c1-4-5-8-12-25(32-20(2)29)21-14-16-23(17-15-21)27-22(18-19-24(27)28)11-9-6-7-10-13-26(30)31-3/h6,9,14-17,22,24-25,27H,4-5,7-8,10-13,18-19H2,1-3H3/t22-,24+,25+,27-/m0/s1
InChIKeyXZBWXMIQUKTVGA-TUPPOGIXSA-N
MW463.06 g/mol
LogP7.26
Rot. Bonds13

About methyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate

methyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate (PubChem CID 123304570) has the molecular formula C27H39ClO4 and a molecular weight of 463.06 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate
PubChem CID123304570
Molecular FormulaC27H39ClO4
Molecular Weight463.06 g/mol
Exact Mass462.25
IUPAC Namemethyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate
SMILESCCCCC[C@@H](OC(C)=O)c1ccc([C@@H]2[C@@H](CC=CCCCC(=O)OC)CC[C@H]2Cl)cc1
InChIInChI=1S/C27H39ClO4/c1-4-5-8-12-25(32-20(2)29)21-14-16-23(17-15-21)27-22(18-19-24(27)28)11-9-6-7-10-13-26(30)31-3/h6,9,14-17,22,24-25,27H,4-5,7-8,10-13,18-19H2,1-3H3/t22-,24+,25+,27-/m0/s1
InChIKeyXZBWXMIQUKTVGA-TUPPOGIXSA-N
XLogP7.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.06
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-7-[(1R,2S,3S)-2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 59815099
methyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 76759021
methyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate
CID 68837167
methyl (Z)-7-[(1R,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]hept-5-enoate
CID 58316643
1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate
CID 143863355
7-[3-chloro-2-(4-heptan-2-ylphenyl)cyclopentyl]hept-5-enoic acid
CID 91224333
methyl (Z)-7-[(1R,2S)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate
CID 69012837
methyl 7-[(1R,2S)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate
CID 69012839
methyl 7-[(1R,2S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 90951108
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
CID 68862433
methyl (Z)-7-[(1R,3R)-2-(4-hexylphenyl)-3-methylcyclopentyl]hept-5-enoate
CID 163831108
methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 70879852

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate (CID 123304570) is methyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate is CCCCC[C@@H](OC(C)=O)c1ccc([C@@H]2[C@@H](CC=CCCCC(=O)OC)CC[C@H]2Cl)cc1.
What is the InChIKey of methyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate?
The InChIKey is XZBWXMIQUKTVGA-TUPPOGIXSA-N. The full InChI is InChI=1S/C27H39ClO4/c1-4-5-8-12-25(32-20(2)29)21-14-16-23(17-15-21)27-22(18-19-24(27)28)11-9-6-7-10-13-26(30)31-3/h6,9,14-17,22,24-25,27H,4-5,7-8,10-13,18-19H2,1-3H3/t22-,24+,25+,27-/m0/s1.
What are the key properties of methyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate?
methyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate has a molecular weight of 463.06 g/mol, XLogP of 7.26, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate is sourced from PubChem (CID 123304570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).