(2S,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one

C28H26O4 — CID 98124957

IUPAC(2S,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one
SMILESCc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H26O4/c1-18-13-15-19(16-14-18)23-24(26(30)20-9-5-3-6-10-20)22(29)17-28(2,32)25(23)27(31)21-11-7-4-8-12-21/h3-16,23-25,32H,17H2,1-2H3/t23-,24-,25+,28-/m1/s1
InChIKeySPFVZACNGAUKRH-YKKMPQLRSA-N
MW426.51 g/mol
LogP4.80
Rot. Bonds5

About (2S,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one

(2S,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one (PubChem CID 98124957) has the molecular formula C28H26O4 and a molecular weight of 426.51 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one
PubChem CID98124957
Molecular FormulaC28H26O4
Molecular Weight426.51 g/mol
Exact Mass426.18
IUPAC Name(2S,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one
SMILESCc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H26O4/c1-18-13-15-19(16-14-18)23-24(26(30)20-9-5-3-6-10-20)22(29)17-28(2,32)25(23)27(31)21-11-7-4-8-12-21/h3-16,23-25,32H,17H2,1-2H3/t23-,24-,25+,28-/m1/s1
InChIKeySPFVZACNGAUKRH-YKKMPQLRSA-N
XLogP4.80
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S,4S,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one
CID 124756410
(2R,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one
CID 98124958
2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one
CID 4139170
(2R,3R,4R,5S)-2,4-dibenzoyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 124718743
dibenzyl 4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 3994100
dibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 11947427
4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylic acid
CID 23344570
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 1083480
ditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 7102309
[(1S,2R,4S,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-phenylcyclopentyl]-phenylmethanone
CID 11476370
bis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 98273048
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one?
The IUPAC name of (2S,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one (CID 98124957) is (2S,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one.
What is the SMILES notation for (2S,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one?
The canonical SMILES for (2S,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one is Cc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)c2ccccc2)cc1.
What is the InChIKey of (2S,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one?
The InChIKey is SPFVZACNGAUKRH-YKKMPQLRSA-N. The full InChI is InChI=1S/C28H26O4/c1-18-13-15-19(16-14-18)23-24(26(30)20-9-5-3-6-10-20)22(29)17-28(2,32)25(23)27(31)21-11-7-4-8-12-21/h3-16,23-25,32H,17H2,1-2H3/t23-,24-,25+,28-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one?
(2S,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one has a molecular weight of 426.51 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2,4-dibenzoyl-5-hydroxy-5-methyl-3-(4-methylphenyl)cyclohexan-1-one is sourced from PubChem (CID 98124957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).