2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one

C24H26O5 — CID 102286237

IUPAC2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one
SMILESCC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H26O5/c1-15(25)21-20(27)13-24(3,28)23(16(2)26)22(21)18-9-11-19(12-10-18)29-14-17-7-5-4-6-8-17/h4-12,21-23,28H,13-14H2,1-3H3
InChIKeyQPORVVZTXCLNAC-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.48
Rot. Bonds6

About 2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one

2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one (PubChem CID 102286237) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one.

Molecular Properties

Compound Name2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one
PubChem CID102286237
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Name2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one
SMILESCC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H26O5/c1-15(25)21-20(27)13-24(3,28)23(16(2)26)22(21)18-9-11-19(12-10-18)29-14-17-7-5-4-6-8-17/h4-12,21-23,28H,13-14H2,1-3H3
InChIKeyQPORVVZTXCLNAC-UHFFFAOYSA-N
XLogP3.48
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 3727388
(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one
CID 98269638
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-1-N,3-N-diphenyl-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19225216
dimethyl (1R,2S,3R,4R)-2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 11870072
2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233881
dibenzyl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxylate
CID 124908226
(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one
CID 92640681
4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide
CID 19225112
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225234
2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225212

Frequently Asked Questions

What is the IUPAC name of 2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one?
The IUPAC name of 2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one (CID 102286237) is 2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one.
What is the SMILES notation for 2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one?
The canonical SMILES for 2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one is CC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one?
The InChIKey is QPORVVZTXCLNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5/c1-15(25)21-20(27)13-24(3,28)23(16(2)26)22(21)18-9-11-19(12-10-18)29-14-17-7-5-4-6-8-17/h4-12,21-23,28H,13-14H2,1-3H3.
What are the key properties of 2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one?
2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one has a molecular weight of 394.47 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diacetyl-5-hydroxy-5-methyl-3-(4-phenylmethoxyphenyl)cyclohexan-1-one is sourced from PubChem (CID 102286237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).