6-(5-hydroxy-4,4-dimethylpentyl)-4-phenylpyran-2-one

C18H22O3 — CID 91593489

IUPAC6-(5-hydroxy-4,4-dimethylpentyl)-4-phenylpyran-2-one
SMILESCC(C)(CO)CCCc1cc(-c2ccccc2)cc(=O)o1
InChIInChI=1S/C18H22O3/c1-18(2,13-19)10-6-9-16-11-15(12-17(20)21-16)14-7-4-3-5-8-14/h3-5,7-8,11-12,19H,6,9-10,13H2,1-2H3
InChIKeyASZQPAJVBBZSRR-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.65
Rot. Bonds6

About 6-(5-hydroxy-4,4-dimethylpentyl)-4-phenylpyran-2-one

6-(5-hydroxy-4,4-dimethylpentyl)-4-phenylpyran-2-one (PubChem CID 91593489) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 6-(5-hydroxy-4,4-dimethylpentyl)-4-phenylpyran-2-one.

Molecular Properties

Compound Name6-(5-hydroxy-4,4-dimethylpentyl)-4-phenylpyran-2-one
PubChem CID91593489
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name6-(5-hydroxy-4,4-dimethylpentyl)-4-phenylpyran-2-one
SMILESCC(C)(CO)CCCc1cc(-c2ccccc2)cc(=O)o1
InChIInChI=1S/C18H22O3/c1-18(2,13-19)10-6-9-16-11-15(12-17(20)21-16)14-7-4-3-5-8-14/h3-5,7-8,11-12,19H,6,9-10,13H2,1-2H3
InChIKeyASZQPAJVBBZSRR-UHFFFAOYSA-N
XLogP3.65
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-hydroxy-4,4-dimethylpentyl)-6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]phenyl]pyran-4-one
CID 11477451
5-[5-[2-[5-(5-hydroxy-4,4-dimethylpentyl)furan-2-yl]phenyl]furan-2-yl]-2,2-dimethylpentanoic acid
CID 10204397
6-[5-[2-[5-(6-hydroxy-5,5-dimethylhexyl)furan-2-yl]ethyl]furan-2-yl]-2,2-dimethylhexanoic acid
CID 10159944
2,2-dimethyl-4-phenylbutan-1-ol
CID 59141048
2,2-dimethylpropane-1,3-diol;3-oxabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione
CID 87839104
4-phenyl-6-propan-2-ylpyran-2-one
CID 164685505
2-(6-hydroxy-5,5-dimethylhexyl)-6-[3-[6-(6-hydroxy-5,5-dimethylhexyl)-4-oxothiopyran-2-yl]propyl]thiopyran-4-one
CID 10208233
benzoic acid;2,2-dimethylpentane-1,5-diol;diphenylphosphinic acid
CID 90416489
2-(5-hydroxy-4,4-dimethylpentyl)-6-[(Z)-2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxothiopyran-2-yl]ethenyl]thiopyran-4-one
CID 59984688
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea
CID 11694780
6-[[4-(4-aminophenyl)-6-phenyl-2-pyridinyl]oxy]-2,2-dimethylhexan-1-ol
CID 67867547
2-(5-hydroxy-4,4-dimethylpentyl)-6-[3-[5-(5-hydroxy-4,4-dimethylpentyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl]cyclohexa-2,5-diene-1,4-dione
CID 10227919

Frequently Asked Questions

What is the IUPAC name of 6-(5-hydroxy-4,4-dimethylpentyl)-4-phenylpyran-2-one?
The IUPAC name of 6-(5-hydroxy-4,4-dimethylpentyl)-4-phenylpyran-2-one (CID 91593489) is 6-(5-hydroxy-4,4-dimethylpentyl)-4-phenylpyran-2-one.
What is the SMILES notation for 6-(5-hydroxy-4,4-dimethylpentyl)-4-phenylpyran-2-one?
The canonical SMILES for 6-(5-hydroxy-4,4-dimethylpentyl)-4-phenylpyran-2-one is CC(C)(CO)CCCc1cc(-c2ccccc2)cc(=O)o1.
What is the InChIKey of 6-(5-hydroxy-4,4-dimethylpentyl)-4-phenylpyran-2-one?
The InChIKey is ASZQPAJVBBZSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-18(2,13-19)10-6-9-16-11-15(12-17(20)21-16)14-7-4-3-5-8-14/h3-5,7-8,11-12,19H,6,9-10,13H2,1-2H3.
What are the key properties of 6-(5-hydroxy-4,4-dimethylpentyl)-4-phenylpyran-2-one?
6-(5-hydroxy-4,4-dimethylpentyl)-4-phenylpyran-2-one has a molecular weight of 286.37 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-hydroxy-4,4-dimethylpentyl)-4-phenylpyran-2-one is sourced from PubChem (CID 91593489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).