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

C27H39ClO4 — CID 69012839

IUPACmethyl 7-[(1R,2S)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate
SMILESCCCCCC(OC(C)=O)c1ccc([C@@H]2CCC[C@@]2(Cl)CC=CCCCC(=O)OC)cc1
InChIInChI=1S/C27H39ClO4/c1-4-5-8-13-25(32-21(2)29)23-17-15-22(16-18-23)24-12-11-20-27(24,28)19-10-7-6-9-14-26(30)31-3/h7,10,15-18,24-25H,4-6,8-9,11-14,19-20H2,1-3H3/t24-,25?,27-/m0/s1
InChIKeyQGVYLSKGNFMDDH-OYLCDDCGSA-N
MW463.06 g/mol
LogP7.41
Rot. Bonds13

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

methyl 7-[(1R,2S)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate (PubChem CID 69012839) has the molecular formula C27H39ClO4 and a molecular weight of 463.06 g/mol. Its IUPAC name is methyl 7-[(1R,2S)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate
PubChem CID69012839
Molecular FormulaC27H39ClO4
Molecular Weight463.06 g/mol
Exact Mass462.25
IUPAC Namemethyl 7-[(1R,2S)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate
SMILESCCCCCC(OC(C)=O)c1ccc([C@@H]2CCC[C@@]2(Cl)CC=CCCCC(=O)OC)cc1
InChIInChI=1S/C27H39ClO4/c1-4-5-8-13-25(32-21(2)29)23-17-15-22(16-18-23)24-12-11-20-27(24,28)19-10-7-6-9-14-26(30)31-3/h7,10,15-18,24-25H,4-6,8-9,11-14,19-20H2,1-3H3/t24-,25?,27-/m0/s1
InChIKeyQGVYLSKGNFMDDH-OYLCDDCGSA-N
XLogP7.41
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 ≤ 57.41
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'}

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Related Compounds

methyl (Z)-7-[(1R,2S)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate
CID 69012837
methyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate
CID 123304570
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)-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
methyl 7-[(1R,2S,3R,5R)-2-[4-(1-acetyloxyhexyl)phenyl]-3,5-dichlorocyclopentyl]hept-5-enoate
CID 68837167
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)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 70879852
methyl (Z)-undec-5-enoate
CID 11469683
methyl (Z)-7-[(1R,2S,3R,5S)-2-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate
CID 58260079

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2S)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate (CID 69012839) is methyl 7-[(1R,2S)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2S)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2S)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate is CCCCCC(OC(C)=O)c1ccc([C@@H]2CCC[C@@]2(Cl)CC=CCCCC(=O)OC)cc1.
What is the InChIKey of methyl 7-[(1R,2S)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate?
The InChIKey is QGVYLSKGNFMDDH-OYLCDDCGSA-N. The full InChI is InChI=1S/C27H39ClO4/c1-4-5-8-13-25(32-21(2)29)23-17-15-22(16-18-23)24-12-11-20-27(24,28)19-10-7-6-9-14-26(30)31-3/h7,10,15-18,24-25H,4-6,8-9,11-14,19-20H2,1-3H3/t24-,25?,27-/m0/s1.
What are the key properties of methyl 7-[(1R,2S)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate?
methyl 7-[(1R,2S)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate has a molecular weight of 463.06 g/mol, XLogP of 7.41, 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)-2-[4-(1-acetyloxyhexyl)phenyl]-1-chlorocyclopentyl]hept-5-enoate is sourced from PubChem (CID 69012839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).