1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]-6,6-diphenyldioxan-4-yl]ethanone

C22H26O5 — CID 134928078

IUPAC1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]-6,6-diphenyldioxan-4-yl]ethanone
SMILESCC(=O)C1CC(c2ccccc2)(c2ccccc2)OOC1(O)OC(C)(C)C
InChIInChI=1S/C22H26O5/c1-16(23)19-15-21(17-11-7-5-8-12-17,18-13-9-6-10-14-18)26-27-22(19,24)25-20(2,3)4/h5-14,19,24H,15H2,1-4H3
InChIKeyBKNYLDMNFPSEFR-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.95
Rot. Bonds4

About 1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]-6,6-diphenyldioxan-4-yl]ethanone

1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]-6,6-diphenyldioxan-4-yl]ethanone (PubChem CID 134928078) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]-6,6-diphenyldioxan-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]-6,6-diphenyldioxan-4-yl]ethanone
PubChem CID134928078
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]-6,6-diphenyldioxan-4-yl]ethanone
SMILESCC(=O)C1CC(c2ccccc2)(c2ccccc2)OOC1(O)OC(C)(C)C
InChIInChI=1S/C22H26O5/c1-16(23)19-15-21(17-11-7-5-8-12-17,18-13-9-6-10-14-18)26-27-22(19,24)25-20(2,3)4/h5-14,19,24H,15H2,1-4H3
InChIKeyBKNYLDMNFPSEFR-UHFFFAOYSA-N
XLogP3.95
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]-6,6-diphenyldioxan-4-yl]ethanone with MolForge

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Related Compounds

Mls002638215
CID 223673
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
3-Hydroxy-2-methyl-3,3-diphenylpropanoic acid
CID 2750463
Methyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
CID 21782621
Methyl 3-methoxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
CID 155514376
Methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate
CID 155548663
1-[6,6-Bis(4-fluorophenyl)-3-hydroxy-3-methyldioxan-4-yl]ethanone
CID 14872232
Methyl 3-hydroxy-2-methyl-3,3-diphenylpropanoate
CID 570026
1-[6,6-Bis(4-chlorophenyl)-3-hydroxy-3-methyldioxan-4-yl]ethanone
CID 14872229
1-(3-Hydroxy-3,4-dimethyl-6,6-diphenyldioxan-4-yl)ethanone
CID 14983159

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]-6,6-diphenyldioxan-4-yl]ethanone?
The IUPAC name of 1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]-6,6-diphenyldioxan-4-yl]ethanone (CID 134928078) is 1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]-6,6-diphenyldioxan-4-yl]ethanone.
What is the SMILES notation for 1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]-6,6-diphenyldioxan-4-yl]ethanone?
The canonical SMILES for 1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]-6,6-diphenyldioxan-4-yl]ethanone is CC(=O)C1CC(c2ccccc2)(c2ccccc2)OOC1(O)OC(C)(C)C.
What is the InChIKey of 1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]-6,6-diphenyldioxan-4-yl]ethanone?
The InChIKey is BKNYLDMNFPSEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-16(23)19-15-21(17-11-7-5-8-12-17,18-13-9-6-10-14-18)26-27-22(19,24)25-20(2,3)4/h5-14,19,24H,15H2,1-4H3.
What are the key properties of 1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]-6,6-diphenyldioxan-4-yl]ethanone?
1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]-6,6-diphenyldioxan-4-yl]ethanone has a molecular weight of 370.45 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]-6,6-diphenyldioxan-4-yl]ethanone is sourced from PubChem (CID 134928078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).