1-(3-hydroxy-3-methyl-6,6-diphenyldioxan-4-yl)ethanone

C19H20O4 — CID 14872228

IUPAC1-(3-hydroxy-3-methyl-6,6-diphenyldioxan-4-yl)ethanone
SMILESCC(=O)C1CC(c2ccccc2)(c2ccccc2)OOC1(C)O
InChIInChI=1S/C19H20O4/c1-14(20)17-13-19(23-22-18(17,2)21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17,21H,13H2,1-2H3
InChIKeyBTXRKYLOSKXNLU-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.20
Rot. Bonds3

About 1-(3-hydroxy-3-methyl-6,6-diphenyldioxan-4-yl)ethanone

1-(3-hydroxy-3-methyl-6,6-diphenyldioxan-4-yl)ethanone (PubChem CID 14872228) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methyl-6,6-diphenyldioxan-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-3-methyl-6,6-diphenyldioxan-4-yl)ethanone
PubChem CID14872228
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name1-(3-hydroxy-3-methyl-6,6-diphenyldioxan-4-yl)ethanone
SMILESCC(=O)C1CC(c2ccccc2)(c2ccccc2)OOC1(C)O
InChIInChI=1S/C19H20O4/c1-14(20)17-13-19(23-22-18(17,2)21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17,21H,13H2,1-2H3
InChIKeyBTXRKYLOSKXNLU-UHFFFAOYSA-N
XLogP3.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Mls002638215
CID 223673
4-Hydroxy-3,4-diphenyl-cyclopent-2-enone
CID 227383
4-Hydroxy-4-[4-(propan-2-yl)phenyl]cyclohexan-1-one
CID 21528177
4-Hydroxy-4-phenylcyclohexan-1-one
CID 583741
4-Hydroxy-2,3,4-triphenyl-2-cyclopenten-1-one
CID 361630
3-[8-(2-Carboxyethyl)-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid
CID 114747
6-Hydroxy-1,6-diphenylheptan-4-one
CID 42613276
2-[3-(1-Hydroxy-1-phenylethyl)phenyl]propanoic acid
CID 44427690
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methyl-6,6-diphenyldioxan-4-yl)ethanone?
The IUPAC name of 1-(3-hydroxy-3-methyl-6,6-diphenyldioxan-4-yl)ethanone (CID 14872228) is 1-(3-hydroxy-3-methyl-6,6-diphenyldioxan-4-yl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-3-methyl-6,6-diphenyldioxan-4-yl)ethanone?
The canonical SMILES for 1-(3-hydroxy-3-methyl-6,6-diphenyldioxan-4-yl)ethanone is CC(=O)C1CC(c2ccccc2)(c2ccccc2)OOC1(C)O.
What is the InChIKey of 1-(3-hydroxy-3-methyl-6,6-diphenyldioxan-4-yl)ethanone?
The InChIKey is BTXRKYLOSKXNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-14(20)17-13-19(23-22-18(17,2)21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17,21H,13H2,1-2H3.
What are the key properties of 1-(3-hydroxy-3-methyl-6,6-diphenyldioxan-4-yl)ethanone?
1-(3-hydroxy-3-methyl-6,6-diphenyldioxan-4-yl)ethanone has a molecular weight of 312.37 g/mol, XLogP of 3.20, 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-diphenyldioxan-4-yl)ethanone is sourced from PubChem (CID 14872228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).