trans-(2R,4R)-4-hydroxy-3-[4-(1-hydroxyhexyl)phenyl]-2-[3-(3-methylphenyl)propyl]cyclopentan-1-one

C27H36O3 — CID 70968597

IUPACtrans-(2R,4R)-4-hydroxy-3-[4-(1-hydroxyhexyl)phenyl]-2-[3-(3-methylphenyl)propyl]cyclopentan-1-one
SMILESCCCCCC(O)c1ccc(C2[C@H](O)CC(=O)[C@@H]2CCCc2cccc(C)c2)cc1
InChIInChI=1S/C27H36O3/c1-3-4-5-12-24(28)21-13-15-22(16-14-21)27-23(25(29)18-26(27)30)11-7-10-20-9-6-8-19(2)17-20/h6,8-9,13-17,23-24,26-28,30H,3-5,7,10-12,18H2,1-2H3/t23-,24?,26+,27?/m0/s1
InChIKeyCQNAXWHGWRTKRL-ONBCZRHDSA-N
MW408.58 g/mol
LogP5.67
Rot. Bonds10

About trans-(2R,4R)-4-hydroxy-3-[4-(1-hydroxyhexyl)phenyl]-2-[3-(3-methylphenyl)propyl]cyclopentan-1-one

trans-(2R,4R)-4-hydroxy-3-[4-(1-hydroxyhexyl)phenyl]-2-[3-(3-methylphenyl)propyl]cyclopentan-1-one (PubChem CID 70968597) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is trans-(2R,4R)-4-hydroxy-3-[4-(1-hydroxyhexyl)phenyl]-2-[3-(3-methylphenyl)propyl]cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,4R)-4-hydroxy-3-[4-(1-hydroxyhexyl)phenyl]-2-[3-(3-methylphenyl)propyl]cyclopentan-1-one
PubChem CID70968597
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Nametrans-(2R,4R)-4-hydroxy-3-[4-(1-hydroxyhexyl)phenyl]-2-[3-(3-methylphenyl)propyl]cyclopentan-1-one
SMILESCCCCCC(O)c1ccc(C2[C@H](O)CC(=O)[C@@H]2CCCc2cccc(C)c2)cc1
InChIInChI=1S/C27H36O3/c1-3-4-5-12-24(28)21-13-15-22(16-14-21)27-23(25(29)18-26(27)30)11-7-10-20-9-6-8-19(2)17-20/h6,8-9,13-17,23-24,26-28,30H,3-5,7,10-12,18H2,1-2H3/t23-,24?,26+,27?/m0/s1
InChIKeyCQNAXWHGWRTKRL-ONBCZRHDSA-N
XLogP5.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-(2R,4R)-4-hydroxy-3-[4-(1-hydroxyhexyl)phenyl]-2-[3-(3-methylphenyl)propyl]cyclopentan-1-one with MolForge

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Related Compounds

Pterosin C
CID 186209
(2R,3S)-Pterosin C
CID 46850077
3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
CID 5320782
AH 13205
CID 5310998
7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
CID 132836
(Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 59465571
Nfat-133
CID 11778214
2-(3-(Hydroxy(phenyl)methyl)phenyl)propanoic acid
CID 11817710
1-Hydroxy-1,5-diphenylpentan-3-one
CID 11747173
NFAT-mediated transcription inhibitor NFAT-133
CID 38354488
(2R-trans)-2,3-Dihydro-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-1H-inden-1-one
CID 169729
(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 10046549

Frequently Asked Questions

What is the IUPAC name of trans-(2R,4R)-4-hydroxy-3-[4-(1-hydroxyhexyl)phenyl]-2-[3-(3-methylphenyl)propyl]cyclopentan-1-one?
The IUPAC name of trans-(2R,4R)-4-hydroxy-3-[4-(1-hydroxyhexyl)phenyl]-2-[3-(3-methylphenyl)propyl]cyclopentan-1-one (CID 70968597) is trans-(2R,4R)-4-hydroxy-3-[4-(1-hydroxyhexyl)phenyl]-2-[3-(3-methylphenyl)propyl]cyclopentan-1-one.
What is the SMILES notation for trans-(2R,4R)-4-hydroxy-3-[4-(1-hydroxyhexyl)phenyl]-2-[3-(3-methylphenyl)propyl]cyclopentan-1-one?
The canonical SMILES for trans-(2R,4R)-4-hydroxy-3-[4-(1-hydroxyhexyl)phenyl]-2-[3-(3-methylphenyl)propyl]cyclopentan-1-one is CCCCCC(O)c1ccc(C2[C@H](O)CC(=O)[C@@H]2CCCc2cccc(C)c2)cc1.
What is the InChIKey of trans-(2R,4R)-4-hydroxy-3-[4-(1-hydroxyhexyl)phenyl]-2-[3-(3-methylphenyl)propyl]cyclopentan-1-one?
The InChIKey is CQNAXWHGWRTKRL-ONBCZRHDSA-N. The full InChI is InChI=1S/C27H36O3/c1-3-4-5-12-24(28)21-13-15-22(16-14-21)27-23(25(29)18-26(27)30)11-7-10-20-9-6-8-19(2)17-20/h6,8-9,13-17,23-24,26-28,30H,3-5,7,10-12,18H2,1-2H3/t23-,24?,26+,27?/m0/s1.
What are the key properties of trans-(2R,4R)-4-hydroxy-3-[4-(1-hydroxyhexyl)phenyl]-2-[3-(3-methylphenyl)propyl]cyclopentan-1-one?
trans-(2R,4R)-4-hydroxy-3-[4-(1-hydroxyhexyl)phenyl]-2-[3-(3-methylphenyl)propyl]cyclopentan-1-one has a molecular weight of 408.58 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,4R)-4-hydroxy-3-[4-(1-hydroxyhexyl)phenyl]-2-[3-(3-methylphenyl)propyl]cyclopentan-1-one is sourced from PubChem (CID 70968597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).