(1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one

C31H42O — CID 97304244

IUPAC(1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one
SMILESCc1cccc([C@@H](CC(=O)C[C@@H](c2cccc(C)c2C)C2CCCC2)C2CCCC2)c1C
InChIInChI=1S/C31H42O/c1-21-11-9-17-28(23(21)3)30(25-13-5-6-14-25)19-27(32)20-31(26-15-7-8-16-26)29-18-10-12-22(2)24(29)4/h9-12,17-18,25-26,30-31H,5-8,13-16,19-20H2,1-4H3/t30-,31+
InChIKeyXUAUVEGARUUCFK-QRRGNZNSSA-N
MW430.68 g/mol
LogP8.52
Rot. Bonds8

About (1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one

(1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one (PubChem CID 97304244) has the molecular formula C31H42O and a molecular weight of 430.68 g/mol. Its IUPAC name is (1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one.

Molecular Properties

Compound Name(1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one
PubChem CID97304244
Molecular FormulaC31H42O
Molecular Weight430.68 g/mol
Exact Mass430.32
IUPAC Name(1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one
SMILESCc1cccc([C@@H](CC(=O)C[C@@H](c2cccc(C)c2C)C2CCCC2)C2CCCC2)c1C
InChIInChI=1S/C31H42O/c1-21-11-9-17-28(23(21)3)30(25-13-5-6-14-25)19-27(32)20-31(26-15-7-8-16-26)29-18-10-12-22(2)24(29)4/h9-12,17-18,25-26,30-31H,5-8,13-16,19-20H2,1-4H3/t30-,31+
InChIKeyXUAUVEGARUUCFK-QRRGNZNSSA-N
XLogP8.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,5S)-1,5-dicyclopropyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one
CID 97304291
1,5-dicyclopentyl-1,5-bis(2-methylphenyl)pentan-3-one
CID 73011663
1,5-di(cyclobutyl)-1,5-bis(2-methylphenyl)pentan-3-one
CID 73011538
3-cyclopentyl-3-(2-methylphenyl)propanamide
CID 82082222
(1R,5R)-1,5-dicyclopentyl-1,5-bis(2-methoxyphenyl)pentan-3-one
CID 97304257
1,5-dicyclopentyl-1,5-bis(2-methoxyphenyl)pentan-3-one
CID 73011662
(1R,5R)-1,5-dicyclohexyl-1,5-bis(2,4-dimethylphenyl)pentan-3-one
CID 97304203
(1S,5R)-1,5-di(cyclobutyl)-1,5-bis(2,4-dimethylphenyl)pentan-3-one
CID 97304157
(1R,5R)-1,5-dicyclopentyl-1,5-bis(4-methylphenyl)pentan-3-one
CID 97304287
1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 73011666
2-cyclopentyl-1-(2,3-dimethylphenyl)ethanol
CID 65148302
(1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 97304221

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one?
The IUPAC name of (1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one (CID 97304244) is (1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one.
What is the SMILES notation for (1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one?
The canonical SMILES for (1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one is Cc1cccc([C@@H](CC(=O)C[C@@H](c2cccc(C)c2C)C2CCCC2)C2CCCC2)c1C.
What is the InChIKey of (1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one?
The InChIKey is XUAUVEGARUUCFK-QRRGNZNSSA-N. The full InChI is InChI=1S/C31H42O/c1-21-11-9-17-28(23(21)3)30(25-13-5-6-14-25)19-27(32)20-31(26-15-7-8-16-26)29-18-10-12-22(2)24(29)4/h9-12,17-18,25-26,30-31H,5-8,13-16,19-20H2,1-4H3/t30-,31+.
What are the key properties of (1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one?
(1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one has a molecular weight of 430.68 g/mol, XLogP of 8.52, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one is sourced from PubChem (CID 97304244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).