1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone

C13H14O3 — CID 132605380

IUPAC1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)C=C(O)C(C)(C)O2
InChIInChI=1S/C13H14O3/c1-8(14)9-4-5-11-10(6-9)7-12(15)13(2,3)16-11/h4-7,15H,1-3H3
InChIKeyOZOYXVOXSMBFBT-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.96
Rot. Bonds1

About 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone

1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone (PubChem CID 132605380) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone
PubChem CID132605380
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)C=C(O)C(C)(C)O2
InChIInChI=1S/C13H14O3/c1-8(14)9-4-5-11-10(6-9)7-12(15)13(2,3)16-11/h4-7,15H,1-3H3
InChIKeyOZOYXVOXSMBFBT-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,6-trimethylchromen-3-ol
CID 70365956
[(2S)-6-acetyl-2-methylchromen-2-yl]methyl acetate
CID 163027916
1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone
CID 13222916
3-hydroxy-2,2-dimethyl-N-pyridin-2-ylchromene-6-sulfonamide
CID 67645206
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456
(5-acetyl-3-methyl-2H-1-benzofuran-3-yl)methyl acetate
CID 101121698
6-acetyl-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816425
1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone
CID 129383166
1-(2-methyl-2-propan-2-yl-1,3-benzoxathiol-5-yl)ethanone
CID 13277863
1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone
CID 54481190
CID 163836997
CID 163836997
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82022039

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone?
The IUPAC name of 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone (CID 132605380) is 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone?
The canonical SMILES for 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone is CC(=O)c1ccc2c(c1)C=C(O)C(C)(C)O2.
What is the InChIKey of 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone?
The InChIKey is OZOYXVOXSMBFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-8(14)9-4-5-11-10(6-9)7-12(15)13(2,3)16-11/h4-7,15H,1-3H3.
What are the key properties of 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone?
1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone has a molecular weight of 218.25 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,2-dimethylchromen-6-yl)ethanone is sourced from PubChem (CID 132605380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).