dibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate

C32H34O6 — CID 124908226

IUPACdibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
SMILESCC(C)c1ccc([C@@H]2[C@H](C(=O)OCc3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C32H34O6/c1-21(2)24-14-16-25(17-15-24)27-28(30(34)37-19-22-10-6-4-7-11-22)26(33)18-32(3,36)29(27)31(35)38-20-23-12-8-5-9-13-23/h4-17,21,27-29,36H,18-20H2,1-3H3/t27-,28-,29-,32+/m1/s1
InChIKeyLPGUAYDYGKSYCM-OGQOOFKISA-N
MW514.62 g/mol
LogP5.34
Rot. Bonds8

About dibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate

dibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate (PubChem CID 124908226) has the molecular formula C32H34O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is dibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
PubChem CID124908226
Molecular FormulaC32H34O6
Molecular Weight514.62 g/mol
Exact Mass514.24
IUPAC Namedibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
SMILESCC(C)c1ccc([C@@H]2[C@H](C(=O)OCc3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C32H34O6/c1-21(2)24-14-16-25(17-15-24)27-28(30(34)37-19-22-10-6-4-7-11-22)26(33)18-32(3,36)29(27)31(35)38-20-23-12-8-5-9-13-23/h4-17,21,27-29,36H,18-20H2,1-3H3/t27-,28-,29-,32+/m1/s1
InChIKeyLPGUAYDYGKSYCM-OGQOOFKISA-N
XLogP5.34
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
bis(prop-2-enyl) (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
CID 98273062
dimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
CID 99734614
dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 98260469
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
benzyl (4R,5S,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-propan-2-ylphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 92669997
bis(2-methylpropyl) (1S,2S,3R,4R)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 98345692
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
dibenzyl (1S,2S,3R,4R,6E)-2-(4-ethylphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
CID 26314085
(1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide
CID 124891226

Frequently Asked Questions

What is the IUPAC name of dibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate?
The IUPAC name of dibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate (CID 124908226) is dibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate?
The canonical SMILES for dibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate is CC(C)c1ccc([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,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate?
The InChIKey is LPGUAYDYGKSYCM-OGQOOFKISA-N. The full InChI is InChI=1S/C32H34O6/c1-21(2)24-14-16-25(17-15-24)27-28(30(34)37-19-22-10-6-4-7-11-22)26(33)18-32(3,36)29(27)31(35)38-20-23-12-8-5-9-13-23/h4-17,21,27-29,36H,18-20H2,1-3H3/t27-,28-,29-,32+/m1/s1.
What are the key properties of dibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate?
dibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate has a molecular weight of 514.62 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 124908226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).