1-(3-hydroxy-3-methyl-6-phenyldioxan-4-yl)ethanone

C13H16O4 — CID 14872233

IUPAC1-(3-hydroxy-3-methyl-6-phenyldioxan-4-yl)ethanone
SMILESCC(=O)C1CC(c2ccccc2)OOC1(C)O
InChIInChI=1S/C13H16O4/c1-9(14)11-8-12(16-17-13(11,2)15)10-6-4-3-5-7-10/h3-7,11-12,15H,8H2,1-2H3
InChIKeyLQCMVYKGGSUWTG-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.99
Rot. Bonds2

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

1-(3-hydroxy-3-methyl-6-phenyldioxan-4-yl)ethanone (PubChem CID 14872233) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methyl-6-phenyldioxan-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-3-methyl-6-phenyldioxan-4-yl)ethanone
PubChem CID14872233
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1-(3-hydroxy-3-methyl-6-phenyldioxan-4-yl)ethanone
SMILESCC(=O)C1CC(c2ccccc2)OOC1(C)O
InChIInChI=1S/C13H16O4/c1-9(14)11-8-12(16-17-13(11,2)15)10-6-4-3-5-7-10/h3-7,11-12,15H,8H2,1-2H3
InChIKeyLQCMVYKGGSUWTG-UHFFFAOYSA-N
XLogP1.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.99
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

(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoic acid
CID 10976082
Stk329392
CID 11041240
4-Hydroxy-4-phenyl-butyric acid
CID 6483718
2-[(3S,4S,6R)-4,6-dimethyl-6-[(2R)-2-methyl-11-phenylundecyl]dioxan-3-yl]acetic acid
CID 127043574
Ethyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 249268
1-Hydroxy-1,5-diphenylpentan-3-one
CID 11747173
(2S,3S)-3-Hydroxy-2-methyl-3-phenylpropanoic acid
CID 10943052
Ethyl 4-hydroxy-4-phenylbutanoate
CID 10943693
(2R,3S)-3-Hydroxy-2-methyl-3-phenylpropanoic Acid
CID 11116642
(2S,3R)-3-hydroxy-2-methyl-3-phenylpropanoic acid
CID 12411523
4-Hydroxy-1,4-diphenyl-2-butanone
CID 12847684
1-Hydroxy-1,6-diphenylhexan-3-one
CID 44585754

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methyl-6-phenyldioxan-4-yl)ethanone?
The IUPAC name of 1-(3-hydroxy-3-methyl-6-phenyldioxan-4-yl)ethanone (CID 14872233) is 1-(3-hydroxy-3-methyl-6-phenyldioxan-4-yl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-3-methyl-6-phenyldioxan-4-yl)ethanone?
The canonical SMILES for 1-(3-hydroxy-3-methyl-6-phenyldioxan-4-yl)ethanone is CC(=O)C1CC(c2ccccc2)OOC1(C)O.
What is the InChIKey of 1-(3-hydroxy-3-methyl-6-phenyldioxan-4-yl)ethanone?
The InChIKey is LQCMVYKGGSUWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(14)11-8-12(16-17-13(11,2)15)10-6-4-3-5-7-10/h3-7,11-12,15H,8H2,1-2H3.
What are the key properties of 1-(3-hydroxy-3-methyl-6-phenyldioxan-4-yl)ethanone?
1-(3-hydroxy-3-methyl-6-phenyldioxan-4-yl)ethanone has a molecular weight of 236.27 g/mol, XLogP of 1.99, 2 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-phenyldioxan-4-yl)ethanone is sourced from PubChem (CID 14872233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).