6-acetyloxy-2-oxochromene-3-carboxylate

C12H7O6- — CID 170530361

IUPAC6-acetyloxy-2-oxochromene-3-carboxylate
SMILESCC(=O)Oc1ccc2oc(=O)c(C(=O)[O-])cc2c1
InChIInChI=1S/C12H8O6/c1-6(13)17-8-2-3-10-7(4-8)5-9(11(14)15)12(16)18-10/h2-5H,1H3,(H,14,15)/p-1
InChIKeyUGNPAPSCEBPUEU-UHFFFAOYSA-M
MW247.18 g/mol
LogP0.08
Rot. Bonds2

About 6-acetyloxy-2-oxochromene-3-carboxylate

6-acetyloxy-2-oxochromene-3-carboxylate (PubChem CID 170530361) has the molecular formula C12H7O6- and a molecular weight of 247.18 g/mol. Its IUPAC name is 6-acetyloxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name6-acetyloxy-2-oxochromene-3-carboxylate
PubChem CID170530361
Molecular FormulaC12H7O6-
Molecular Weight247.18 g/mol
Exact Mass247.02
IUPAC Name6-acetyloxy-2-oxochromene-3-carboxylate
SMILESCC(=O)Oc1ccc2oc(=O)c(C(=O)[O-])cc2c1
InChIInChI=1S/C12H8O6/c1-6(13)17-8-2-3-10-7(4-8)5-9(11(14)15)12(16)18-10/h2-5H,1H3,(H,14,15)/p-1
InChIKeyUGNPAPSCEBPUEU-UHFFFAOYSA-M
XLogP0.08
TPSA96.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-nitro-2-oxochromen-6-yl) acetate
CID 10014936
(3-acetyl-2-oxochromen-7-yl) acetate
CID 3905048
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] acetate
CID 19185609
[2-(2-methylpropyl)-1-benzofuran-5-yl] acetate
CID 70250280
7-(4-fluorobenzoyl)oxy-2-oxochromene-3-carboxylate
CID 170530388
3-(4-bromobenzoyl)-6-methoxychromen-2-one
CID 141458884
(4-methoxycarbonylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207230
(2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207203
(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 2990698
ethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate
CID 10335058
N-(1,3-benzodioxol-5-yl)-6-methoxy-2-oxochromene-3-carboxamide
CID 19207094

Frequently Asked Questions

What is the IUPAC name of 6-acetyloxy-2-oxochromene-3-carboxylate?
The IUPAC name of 6-acetyloxy-2-oxochromene-3-carboxylate (CID 170530361) is 6-acetyloxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for 6-acetyloxy-2-oxochromene-3-carboxylate?
The canonical SMILES for 6-acetyloxy-2-oxochromene-3-carboxylate is CC(=O)Oc1ccc2oc(=O)c(C(=O)[O-])cc2c1.
What is the InChIKey of 6-acetyloxy-2-oxochromene-3-carboxylate?
The InChIKey is UGNPAPSCEBPUEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8O6/c1-6(13)17-8-2-3-10-7(4-8)5-9(11(14)15)12(16)18-10/h2-5H,1H3,(H,14,15)/p-1.
What are the key properties of 6-acetyloxy-2-oxochromene-3-carboxylate?
6-acetyloxy-2-oxochromene-3-carboxylate has a molecular weight of 247.18 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyloxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 170530361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).