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

C27H38Cl2O4 — CID 68837167

IUPACmethyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate
SMILESCCCCCC(OC(C)=O)c1ccc([C@@H]2[C@@H](CC=CCCCC(=O)OC)[C@H](Cl)C[C@H]2Cl)cc1
InChIInChI=1S/C27H38Cl2O4/c1-4-5-8-12-25(33-19(2)30)20-14-16-21(17-15-20)27-22(23(28)18-24(27)29)11-9-6-7-10-13-26(31)32-3/h6,9,14-17,22-25,27H,4-5,7-8,10-13,18H2,1-3H3/t22-,23+,24+,25?,27+/m0/s1
InChIKeyWPKWRWKQRDIMAO-DQUFUMJQSA-N
MW497.50 g/mol
LogP7.48
Rot. Bonds13

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

methyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate (PubChem CID 68837167) has the molecular formula C27H38Cl2O4 and a molecular weight of 497.50 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate
PubChem CID68837167
Molecular FormulaC27H38Cl2O4
Molecular Weight497.50 g/mol
Exact Mass496.21
IUPAC Namemethyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate
SMILESCCCCCC(OC(C)=O)c1ccc([C@@H]2[C@@H](CC=CCCCC(=O)OC)[C@H](Cl)C[C@H]2Cl)cc1
InChIInChI=1S/C27H38Cl2O4/c1-4-5-8-12-25(33-19(2)30)20-14-16-21(17-15-20)27-22(23(28)18-24(27)29)11-9-6-7-10-13-26(31)32-3/h6,9,14-17,22-25,27H,4-5,7-8,10-13,18H2,1-3H3/t22-,23+,24+,25?,27+/m0/s1
InChIKeyWPKWRWKQRDIMAO-DQUFUMJQSA-N
XLogP7.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 57.48
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,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate with MolForge

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Related Compounds

methyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate
CID 123304570
1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexyl acetate;methyl (Z)-hept-5-enoate
CID 143863355
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,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 (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,2S)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-oxocyclopentyl]hept-5-enoate
CID 58316643
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-(4-hexanoylphenyl)-3-hydroxycyclopentyl]hept-5-enoate
CID 24873417
propan-2-yl 7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate
CID 67018024
(Z)-7-[(2S,3R,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(2S,3R,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 158331537
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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate (CID 68837167) is methyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate is CCCCCC(OC(C)=O)c1ccc([C@@H]2[C@@H](CC=CCCCC(=O)OC)[C@H](Cl)C[C@H]2Cl)cc1.
What is the InChIKey of methyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate?
The InChIKey is WPKWRWKQRDIMAO-DQUFUMJQSA-N. The full InChI is InChI=1S/C27H38Cl2O4/c1-4-5-8-12-25(33-19(2)30)20-14-16-21(17-15-20)27-22(23(28)18-24(27)29)11-9-6-7-10-13-26(31)32-3/h6,9,14-17,22-25,27H,4-5,7-8,10-13,18H2,1-3H3/t22-,23+,24+,25?,27+/m0/s1.
What are the key properties of methyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate?
methyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate has a molecular weight of 497.50 g/mol, XLogP of 7.48, 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,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate is sourced from PubChem (CID 68837167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).