7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid

C13H10O6 — CID 16638200

IUPAC7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
SMILESCC(=O)Oc1ccc2c(C)cc(=O)oc2c1C(=O)O
InChIInChI=1S/C13H10O6/c1-6-5-10(15)19-12-8(6)3-4-9(18-7(2)14)11(12)13(16)17/h3-5H,1-2H3,(H,16,17)
InChIKeyPRHAJBXVEYTUCO-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.72
Rot. Bonds2

About 7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid

7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid (PubChem CID 16638200) has the molecular formula C13H10O6 and a molecular weight of 262.22 g/mol. Its IUPAC name is 7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid.

Molecular Properties

Compound Name7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
PubChem CID16638200
Molecular FormulaC13H10O6
Molecular Weight262.22 g/mol
Exact Mass262.05
IUPAC Name7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
SMILESCC(=O)Oc1ccc2c(C)cc(=O)oc2c1C(=O)O
InChIInChI=1S/C13H10O6/c1-6-5-10(15)19-12-8(6)3-4-9(18-7(2)14)11(12)13(16)17/h3-5H,1-2H3,(H,16,17)
InChIKeyPRHAJBXVEYTUCO-UHFFFAOYSA-N
XLogP1.72
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite
CID 155149543
(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 1185325
[4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate
CID 7345773
2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid
CID 175599461
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19172544
4,8-dimethyl-7-(3-oxobutan-2-yloxy)chromen-2-one
CID 4914824
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(3-methylphenoxy)acetate
CID 19172547
8-acetyl-4-methyl-7-(2-morpholin-4-ylethoxy)chromen-2-one
CID 53304519
4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one
CID 904800
8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one
CID 1369817
8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 1336237
(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 19172540

Frequently Asked Questions

What is the IUPAC name of 7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid?
The IUPAC name of 7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid (CID 16638200) is 7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid.
What is the SMILES notation for 7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid?
The canonical SMILES for 7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid is CC(=O)Oc1ccc2c(C)cc(=O)oc2c1C(=O)O.
What is the InChIKey of 7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid?
The InChIKey is PRHAJBXVEYTUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O6/c1-6-5-10(15)19-12-8(6)3-4-9(18-7(2)14)11(12)13(16)17/h3-5H,1-2H3,(H,16,17).
What are the key properties of 7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid?
7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid has a molecular weight of 262.22 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid is sourced from PubChem (CID 16638200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).