1-hydroxy-1-methyl-4-phenyl-2,3-dioxaspiro[5.5]undecan-11-one

C16H20O4 — CID 11594279

IUPAC1-hydroxy-1-methyl-4-phenyl-2,3-dioxaspiro[5.5]undecan-11-one
SMILESCC1(O)OOC(c2ccccc2)CC12CCCCC2=O
InChIInChI=1S/C16H20O4/c1-15(18)16(10-6-5-9-14(16)17)11-13(19-20-15)12-7-3-2-4-8-12/h2-4,7-8,13,18H,5-6,9-11H2,1H3
InChIKeyKROWRCOLAUZFCA-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.92
Rot. Bonds1

About 1-hydroxy-1-methyl-4-phenyl-2,3-dioxaspiro[5.5]undecan-11-one

1-hydroxy-1-methyl-4-phenyl-2,3-dioxaspiro[5.5]undecan-11-one (PubChem CID 11594279) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-hydroxy-1-methyl-4-phenyl-2,3-dioxaspiro[5.5]undecan-11-one.

Molecular Properties

Compound Name1-hydroxy-1-methyl-4-phenyl-2,3-dioxaspiro[5.5]undecan-11-one
PubChem CID11594279
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1-hydroxy-1-methyl-4-phenyl-2,3-dioxaspiro[5.5]undecan-11-one
SMILESCC1(O)OOC(c2ccccc2)CC12CCCCC2=O
InChIInChI=1S/C16H20O4/c1-15(18)16(10-6-5-9-14(16)17)11-13(19-20-15)12-7-3-2-4-8-12/h2-4,7-8,13,18H,5-6,9-11H2,1H3
InChIKeyKROWRCOLAUZFCA-UHFFFAOYSA-N
XLogP2.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.92
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

1-Hydroxy-1,5-diphenylpentan-3-one
CID 11747173
4-Hydroxy-1,4-diphenyl-2-butanone
CID 12847684
1-Hydroxy-1,6-diphenylhexan-3-one
CID 44585754
2-(Hydroxy-phenyl-methyl)-cyclohexanone
CID 566736
1-Hydroxy-1-phenyl-3-hexadecanone
CID 131751841
1-Hydroxy-1-phenyl-3-octadecanone
CID 131751844
Methyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
CID 21782621
1-Hydroxy-1,5-diphenylpentan-3-one;hydrochloride
CID 44585753
1-Hydroxy-1,6-diphenylhexan-3-one;hydrochloride
CID 44585755
Methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate
CID 155548663
(2R)-1,1,1-trifluoro-2-[(S)-hydroxy(phenyl)methyl]-4,4-dimethyl-5-phenylpentan-3-one
CID 139119295
1-[6,6-Bis(4-fluorophenyl)-3-hydroxy-3-methyldioxan-4-yl]ethanone
CID 14872232

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-methyl-4-phenyl-2,3-dioxaspiro[5.5]undecan-11-one?
The IUPAC name of 1-hydroxy-1-methyl-4-phenyl-2,3-dioxaspiro[5.5]undecan-11-one (CID 11594279) is 1-hydroxy-1-methyl-4-phenyl-2,3-dioxaspiro[5.5]undecan-11-one.
What is the SMILES notation for 1-hydroxy-1-methyl-4-phenyl-2,3-dioxaspiro[5.5]undecan-11-one?
The canonical SMILES for 1-hydroxy-1-methyl-4-phenyl-2,3-dioxaspiro[5.5]undecan-11-one is CC1(O)OOC(c2ccccc2)CC12CCCCC2=O.
What is the InChIKey of 1-hydroxy-1-methyl-4-phenyl-2,3-dioxaspiro[5.5]undecan-11-one?
The InChIKey is KROWRCOLAUZFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-15(18)16(10-6-5-9-14(16)17)11-13(19-20-15)12-7-3-2-4-8-12/h2-4,7-8,13,18H,5-6,9-11H2,1H3.
What are the key properties of 1-hydroxy-1-methyl-4-phenyl-2,3-dioxaspiro[5.5]undecan-11-one?
1-hydroxy-1-methyl-4-phenyl-2,3-dioxaspiro[5.5]undecan-11-one has a molecular weight of 276.33 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-methyl-4-phenyl-2,3-dioxaspiro[5.5]undecan-11-one is sourced from PubChem (CID 11594279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).