2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate

C12H9O5- — CID 6921838

IUPAC2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
SMILESCc1c(CC(=O)[O-])c(=O)oc2cc(O)ccc12
InChIInChI=1S/C12H10O5/c1-6-8-3-2-7(13)4-10(8)17-12(16)9(6)5-11(14)15/h2-4,13H,5H2,1H3,(H,14,15)/p-1
InChIKeyOOGKDHCQSZAEQI-UHFFFAOYSA-M
MW233.20 g/mol
LogP0.10
Rot. Bonds2

About 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate

2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate (PubChem CID 6921838) has the molecular formula C12H9O5- and a molecular weight of 233.20 g/mol. Its IUPAC name is 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate.

Molecular Properties

Compound Name2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
PubChem CID6921838
Molecular FormulaC12H9O5-
Molecular Weight233.20 g/mol
Exact Mass233.05
IUPAC Name2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
SMILESCc1c(CC(=O)[O-])c(=O)oc2cc(O)ccc12
InChIInChI=1S/C12H10O5/c1-6-8-3-2-7(13)4-10(8)17-12(16)9(6)5-11(14)15/h2-4,13H,5H2,1H3,(H,14,15)/p-1
InChIKeyOOGKDHCQSZAEQI-UHFFFAOYSA-M
XLogP0.10
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 5417121
5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid
CID 174692829
7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one
CID 71664587
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 7447692
CID 88930307
CID 88930307
N-(4-acetylphenyl)-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6226173
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide
CID 6229314
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate
CID 7086901
(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 5417125
4-ethyl-7-hydroxy-3-methylchromen-2-one
CID 13309299
N-[2-(2-fluorophenyl)ethyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6229285

Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate?
The IUPAC name of 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate (CID 6921838) is 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate.
What is the SMILES notation for 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate?
The canonical SMILES for 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate is Cc1c(CC(=O)[O-])c(=O)oc2cc(O)ccc12.
What is the InChIKey of 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate?
The InChIKey is OOGKDHCQSZAEQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10O5/c1-6-8-3-2-7(13)4-10(8)17-12(16)9(6)5-11(14)15/h2-4,13H,5H2,1H3,(H,14,15)/p-1.
What are the key properties of 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate?
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate has a molecular weight of 233.20 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate is sourced from PubChem (CID 6921838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).