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

C31H32O8 — CID 98260469

IUPACdibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOc1ccc([C@H]2[C@@H](C(=O)OCc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C31H32O8/c1-31(35)17-23(32)27(29(33)38-18-20-10-6-4-7-11-20)26(22-14-15-24(36-2)25(16-22)37-3)28(31)30(34)39-19-21-12-8-5-9-13-21/h4-16,26-28,35H,17-19H2,1-3H3/t26-,27-,28-,31+/m0/s1
InChIKeyQHMMCAGXYPABNG-WKUVLXMOSA-N
MW532.59 g/mol
LogP4.23
Rot. Bonds9

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

dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 98260469) has the molecular formula C31H32O8 and a molecular weight of 532.59 g/mol. Its IUPAC name is dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID98260469
Molecular FormulaC31H32O8
Molecular Weight532.59 g/mol
Exact Mass532.21
IUPAC Namedibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCOc1ccc([C@H]2[C@@H](C(=O)OCc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C31H32O8/c1-31(35)17-23(32)27(29(33)38-18-20-10-6-4-7-11-20)26(22-14-15-24(36-2)25(16-22)37-3)28(31)30(34)39-19-21-12-8-5-9-13-21/h4-16,26-28,35H,17-19H2,1-3H3/t26-,27-,28-,31+/m0/s1
InChIKeyQHMMCAGXYPABNG-WKUVLXMOSA-N
XLogP4.23
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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(2-methylpropyl) (1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 25426323
dibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
CID 124908226
dimethyl 2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 17383205
diethyl (1S,2R,3S,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7079497
ditert-butyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2888889
diethyl (1R,2R,3S,4S)-2-(3-bromo-4-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7097051
dimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3113100
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225234
dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 3727388
bis(2-methoxyethyl) (1S,2R,3S,4R)-2-(4-fluoro-3-phenoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 51506334

Frequently Asked Questions

What is the IUPAC name of dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 98260469) is dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is COc1ccc([C@H]2[C@@H](C(=O)OCc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCc2ccccc2)cc1OC.
What is the InChIKey of dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is QHMMCAGXYPABNG-WKUVLXMOSA-N. The full InChI is InChI=1S/C31H32O8/c1-31(35)17-23(32)27(29(33)38-18-20-10-6-4-7-11-20)26(22-14-15-24(36-2)25(16-22)37-3)28(31)30(34)39-19-21-12-8-5-9-13-21/h4-16,26-28,35H,17-19H2,1-3H3/t26-,27-,28-,31+/m0/s1.
What are the key properties of dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 532.59 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 98260469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).