dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate

C24H26O7 — CID 3727388

IUPACdimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H26O7/c1-24(28)13-18(25)20(22(26)29-2)19(21(24)23(27)30-3)16-9-11-17(12-10-16)31-14-15-7-5-4-6-8-15/h4-12,19-21,28H,13-14H2,1-3H3
InChIKeyLNRRHEGBTGNKRX-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.65
Rot. Bonds6

About dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate

dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate (PubChem CID 3727388) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate
PubChem CID3727388
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Namedimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H26O7/c1-24(28)13-18(25)20(22(26)29-2)19(21(24)23(27)30-3)16-9-11-17(12-10-16)31-14-15-7-5-4-6-8-15/h4-12,19-21,28H,13-14H2,1-3H3
InChIKeyLNRRHEGBTGNKRX-UHFFFAOYSA-N
XLogP2.65
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 11870072
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one
CID 102286237
dibenzyl (1S,2R,3R,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 11947427
dimethyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
CID 99734614
dimethyl (1R,2R,3S,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 11870067
dibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
CID 124908226
dimethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 42564002
dibenzyl (1R,2R,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 98260469
diethyl (1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 124775602
4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19225216
dimethyl 4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3113100

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate (CID 3727388) is dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate is COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate?
The InChIKey is LNRRHEGBTGNKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O7/c1-24(28)13-18(25)20(22(26)29-2)19(21(24)23(27)30-3)16-9-11-17(12-10-16)31-14-15-7-5-4-6-8-15/h4-12,19-21,28H,13-14H2,1-3H3.
What are the key properties of dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate?
dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate has a molecular weight of 426.47 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 3727388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).