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

C27H38O5 — CID 58316643

IUPACmethyl (Z)-7-[(1R,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]hept-5-enoate
SMILESCCCCC[C@@H](OC(C)=O)c1ccc([C@H]2C(=O)CC[C@@H]2C/C=C\CCCC(=O)OC)cc1
InChIInChI=1S/C27H38O5/c1-4-5-8-12-25(32-20(2)28)21-14-16-23(17-15-21)27-22(18-19-24(27)29)11-9-6-7-10-13-26(30)31-3/h6,9,14-17,22,25,27H,4-5,7-8,10-13,18-19H2,1-3H3/b9-6-/t22-,25+,27-/m0/s1
InChIKeyAWOIJORKNPVXHK-WYQNFETLSA-N
MW442.60 g/mol
LogP6.22
Rot. Bonds13

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

methyl (Z)-7-[(1R,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]hept-5-enoate (PubChem CID 58316643) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]hept-5-enoate
PubChem CID58316643
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Namemethyl (Z)-7-[(1R,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]hept-5-enoate
SMILESCCCCC[C@@H](OC(C)=O)c1ccc([C@H]2C(=O)CC[C@@H]2C/C=C\CCCC(=O)OC)cc1
InChIInChI=1S/C27H38O5/c1-4-5-8-12-25(32-20(2)28)21-14-16-23(17-15-21)27-22(18-19-24(27)29)11-9-6-7-10-13-26(30)31-3/h6,9,14-17,22,25,27H,4-5,7-8,10-13,18-19H2,1-3H3/b9-6-/t22-,25+,27-/m0/s1
InChIKeyAWOIJORKNPVXHK-WYQNFETLSA-N
XLogP6.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(1R,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]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)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate
CID 123304570
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-(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
1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate
CID 143863355
methyl (Z)-7-[(1S,2S)-2-(3-acetyloxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 70603769
methyl (Z)-7-[(2S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-oxopyrrolidin-2-yl]hept-5-enoate
CID 71154768
methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate
CID 91163041
methyl (Z)-7-[(1S,2S,3R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 143891778
methyl 7-[(1R,2S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 90951108

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]hept-5-enoate (CID 58316643) is methyl (Z)-7-[(1R,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]hept-5-enoate is CCCCC[C@@H](OC(C)=O)c1ccc([C@H]2C(=O)CC[C@@H]2C/C=C\CCCC(=O)OC)cc1.
What is the InChIKey of methyl (Z)-7-[(1R,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]hept-5-enoate?
The InChIKey is AWOIJORKNPVXHK-WYQNFETLSA-N. The full InChI is InChI=1S/C27H38O5/c1-4-5-8-12-25(32-20(2)28)21-14-16-23(17-15-21)27-22(18-19-24(27)29)11-9-6-7-10-13-26(30)31-3/h6,9,14-17,22,25,27H,4-5,7-8,10-13,18-19H2,1-3H3/b9-6-/t22-,25+,27-/m0/s1.
What are the key properties of methyl (Z)-7-[(1R,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]hept-5-enoate has a molecular weight of 442.60 g/mol, XLogP of 6.22, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 58316643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).