dibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate

C30H30O6 — CID 11947427

IUPACdibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
SMILESCc1ccc([C@H]2[C@H](C(=O)OCc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H30O6/c1-20-13-15-23(16-14-20)25-26(28(32)35-18-21-9-5-3-6-10-21)24(31)17-30(2,34)27(25)29(33)36-19-22-11-7-4-8-12-22/h3-16,25-27,34H,17-19H2,1-2H3/t25-,26+,27-,30+/m0/s1
InChIKeyXEIDHZMMUBWCJT-DEJVGURISA-N
MW486.56 g/mol
LogP4.52
Rot. Bonds7

About dibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate

dibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 11947427) has the molecular formula C30H30O6 and a molecular weight of 486.56 g/mol. Its IUPAC name is dibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID11947427
Molecular FormulaC30H30O6
Molecular Weight486.56 g/mol
Exact Mass486.20
IUPAC Namedibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
SMILESCc1ccc([C@H]2[C@H](C(=O)OCc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H30O6/c1-20-13-15-23(16-14-20)25-26(28(32)35-18-21-9-5-3-6-10-21)24(31)17-30(2,34)27(25)29(33)36-19-22-11-7-4-8-12-22/h3-16,25-27,34H,17-19H2,1-2H3/t25-,26+,27-,30+/m0/s1
InChIKeyXEIDHZMMUBWCJT-DEJVGURISA-N
XLogP4.52
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dibenzyl 4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 3994100
dibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
CID 124908226
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 1083480
dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 98260469
bis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 98273048
bis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 3481681
dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 3727388
diethyl (1S,2R,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7083159
diethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1369470
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
diethyl (1S,2S,3S,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7073281
dibenzyl (1S,2S,3R,4R,6E)-2-(4-ethylphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
CID 26314085

Frequently Asked Questions

What is the IUPAC name of dibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of dibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate (CID 11947427) is dibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for dibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate is Cc1ccc([C@H]2[C@H](C(=O)OCc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of dibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is XEIDHZMMUBWCJT-DEJVGURISA-N. The full InChI is InChI=1S/C30H30O6/c1-20-13-15-23(16-14-20)25-26(28(32)35-18-21-9-5-3-6-10-21)24(31)17-30(2,34)27(25)29(33)36-19-22-11-7-4-8-12-22/h3-16,25-27,34H,17-19H2,1-2H3/t25-,26+,27-,30+/m0/s1.
What are the key properties of dibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate?
dibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 486.56 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 11947427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).