(2R,3S,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-[(1R,2S)-2-phenylcyclohexyl]oxycyclopentan-1-one

C26H32O2 — CID 10690955

IUPAC(2R,3S,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-[(1R,2S)-2-phenylcyclohexyl]oxycyclopentan-1-one
SMILESCc1ccc([C@]2(C)CC(=O)[C@H](O[C@@H]3CCCC[C@H]3c3ccccc3)[C@H]2C)cc1
InChIInChI=1S/C26H32O2/c1-18-13-15-21(16-14-18)26(3)17-23(27)25(19(26)2)28-24-12-8-7-11-22(24)20-9-5-4-6-10-20/h4-6,9-10,13-16,19,22,24-25H,7-8,11-12,17H2,1-3H3/t19-,22+,24-,25-,26-/m1/s1
InChIKeyPNMILCABAJXGQJ-WFRRCWCNSA-N
MW376.54 g/mol
LogP5.97
Rot. Bonds4

About (2R,3S,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-[(1R,2S)-2-phenylcyclohexyl]oxycyclopentan-1-one

(2R,3S,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-[(1R,2S)-2-phenylcyclohexyl]oxycyclopentan-1-one (PubChem CID 10690955) has the molecular formula C26H32O2 and a molecular weight of 376.54 g/mol. Its IUPAC name is (2R,3S,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-[(1R,2S)-2-phenylcyclohexyl]oxycyclopentan-1-one.

Molecular Properties

Compound Name(2R,3S,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-[(1R,2S)-2-phenylcyclohexyl]oxycyclopentan-1-one
PubChem CID10690955
Molecular FormulaC26H32O2
Molecular Weight376.54 g/mol
Exact Mass376.24
IUPAC Name(2R,3S,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-[(1R,2S)-2-phenylcyclohexyl]oxycyclopentan-1-one
SMILESCc1ccc([C@]2(C)CC(=O)[C@H](O[C@@H]3CCCC[C@H]3c3ccccc3)[C@H]2C)cc1
InChIInChI=1S/C26H32O2/c1-18-13-15-21(16-14-18)26(3)17-23(27)25(19(26)2)28-24-12-8-7-11-22(24)20-9-5-4-6-10-20/h4-6,9-10,13-16,19,22,24-25H,7-8,11-12,17H2,1-3H3/t19-,22+,24-,25-,26-/m1/s1
InChIKeyPNMILCABAJXGQJ-WFRRCWCNSA-N
XLogP5.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R,3S,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-[(1R,2S)-2-phenylcyclohexyl]oxycyclopentan-1-one with MolForge

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Related Compounds

(1R,6aS)-3,5,5-trimethyl-1-[(1R,2S)-2-phenylcyclohexyl]oxy-1,4,6,6a-tetrahydropentalen-2-one
CID 14780070
(1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 14780073
6-Ethoxy-carbonyl-3,5-diphenylcyclohex-2-en-1-one
CID 129771463
(4E,5S,10S)-10-hydroxy-4-[(4-phenylphenyl)methylidene]spiro[4.5]decan-9-one
CID 139093934
(5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one
CID 139125497
2-Oxopropyl 2-(4-tert-butylphenyl)-3-cyclohexylpropanoate
CID 166440120
[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3-fluoro-4-phenylphenyl)propanoate
CID 73214421
Bicyclo[2.2.1]heptan-3-one, 2-benzyloxy-1,7,7-trimethyl-
CID 561728
Bicyclo[2.2.1]heptan-2-one, 3-benzyloxy-1,7,7-trimethyl-
CID 562814
trans-(2R,5R)-2-methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 54074286
2-Methoxy-5-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 67767456
trans-(2R,4R)-2-hydroxy-4-[2-(4-phenylphenyl)propan-2-yl]cyclopentan-1-one
CID 67986808

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-[(1R,2S)-2-phenylcyclohexyl]oxycyclopentan-1-one?
The IUPAC name of (2R,3S,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-[(1R,2S)-2-phenylcyclohexyl]oxycyclopentan-1-one (CID 10690955) is (2R,3S,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-[(1R,2S)-2-phenylcyclohexyl]oxycyclopentan-1-one.
What is the SMILES notation for (2R,3S,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-[(1R,2S)-2-phenylcyclohexyl]oxycyclopentan-1-one?
The canonical SMILES for (2R,3S,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-[(1R,2S)-2-phenylcyclohexyl]oxycyclopentan-1-one is Cc1ccc([C@]2(C)CC(=O)[C@H](O[C@@H]3CCCC[C@H]3c3ccccc3)[C@H]2C)cc1.
What is the InChIKey of (2R,3S,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-[(1R,2S)-2-phenylcyclohexyl]oxycyclopentan-1-one?
The InChIKey is PNMILCABAJXGQJ-WFRRCWCNSA-N. The full InChI is InChI=1S/C26H32O2/c1-18-13-15-21(16-14-18)26(3)17-23(27)25(19(26)2)28-24-12-8-7-11-22(24)20-9-5-4-6-10-20/h4-6,9-10,13-16,19,22,24-25H,7-8,11-12,17H2,1-3H3/t19-,22+,24-,25-,26-/m1/s1.
What are the key properties of (2R,3S,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-[(1R,2S)-2-phenylcyclohexyl]oxycyclopentan-1-one?
(2R,3S,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-[(1R,2S)-2-phenylcyclohexyl]oxycyclopentan-1-one has a molecular weight of 376.54 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-[(1R,2S)-2-phenylcyclohexyl]oxycyclopentan-1-one is sourced from PubChem (CID 10690955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).