1-[3-hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone

C21H24O4 — CID 14872231

IUPAC1-[3-hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone
SMILESCC(=O)C1CC(c2ccc(C)cc2)(c2ccc(C)cc2)OOC1(C)O
InChIInChI=1S/C21H24O4/c1-14-5-9-17(10-6-14)21(18-11-7-15(2)8-12-18)13-19(16(3)22)20(4,23)24-25-21/h5-12,19,23H,13H2,1-4H3
InChIKeyIKCZTTNZXGQHNG-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.81
Rot. Bonds3

About 1-[3-hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone

1-[3-hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone (PubChem CID 14872231) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-[3-hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone
PubChem CID14872231
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name1-[3-hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone
SMILESCC(=O)C1CC(c2ccc(C)cc2)(c2ccc(C)cc2)OOC1(C)O
InChIInChI=1S/C21H24O4/c1-14-5-9-17(10-6-14)21(18-11-7-15(2)8-12-18)13-19(16(3)22)20(4,23)24-25-21/h5-12,19,23H,13H2,1-4H3
InChIKeyIKCZTTNZXGQHNG-UHFFFAOYSA-N
XLogP3.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-[3-hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Mls002638215
CID 223673
4-Hydroxy-4-[4-(propan-2-yl)phenyl]cyclohexan-1-one
CID 21528177
3-[8-(2-Carboxyethyl)-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid
CID 114747
2-[Hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-yl-1-cyclohexanone
CID 5221400
6-Hydroxy-1,6-diphenylheptan-4-one
CID 42613276
5-Hydroxy-1,5-diphenylhexan-3-one
CID 46888754
2,5-Diethyl-3,4-diphenyl-4-hydroxy-2-cyclopenten-1-one
CID 220292
Hydrocinnamic acid, p-cyclohexyl-beta-hydroxy-beta-isopropyl-, (+-)-
CID 64920
3-((1,1'-Biphenyl)-4-yl)-3-hydroxy-4-phenylbutanoic acid
CID 2754441
3-((1,1'-Biphenyl)-4-yl)-3-hydroxy-3-phenylpropanoic acid
CID 3054479
Hydracrylic acid, 3-(4-biphenylyl)-3-(p-tolyl)-, (+-)-
CID 3054482
(1,1'-Biphenyl)-4-acetic acid, alpha-(1-hydroxy-1-phenylethyl)-, (R*,S*)-(+)-
CID 3069703

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone?
The IUPAC name of 1-[3-hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone (CID 14872231) is 1-[3-hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone.
What is the SMILES notation for 1-[3-hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone?
The canonical SMILES for 1-[3-hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone is CC(=O)C1CC(c2ccc(C)cc2)(c2ccc(C)cc2)OOC1(C)O.
What is the InChIKey of 1-[3-hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone?
The InChIKey is IKCZTTNZXGQHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-14-5-9-17(10-6-14)21(18-11-7-15(2)8-12-18)13-19(16(3)22)20(4,23)24-25-21/h5-12,19,23H,13H2,1-4H3.
What are the key properties of 1-[3-hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone?
1-[3-hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone has a molecular weight of 340.42 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone is sourced from PubChem (CID 14872231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).