2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate

C13H11O6- — CID 25272422

IUPAC2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate
SMILESCOc1cc2oc(=O)cc(CC(=O)[O-])c2cc1OC
InChIInChI=1S/C13H12O6/c1-17-10-5-8-7(3-12(14)15)4-13(16)19-9(8)6-11(10)18-2/h4-6H,3H2,1-2H3,(H,14,15)/p-1
InChIKeyUKBVNOUQXDVDDX-UHFFFAOYSA-M
MW263.22 g/mol
LogP0.10
Rot. Bonds4

About 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate

2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate (PubChem CID 25272422) has the molecular formula C13H11O6- and a molecular weight of 263.22 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate.

Molecular Properties

Compound Name2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate
PubChem CID25272422
Molecular FormulaC13H11O6-
Molecular Weight263.22 g/mol
Exact Mass263.06
IUPAC Name2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate
SMILESCOc1cc2oc(=O)cc(CC(=O)[O-])c2cc1OC
InChIInChI=1S/C13H12O6/c1-17-10-5-8-7(3-12(14)15)4-13(16)19-9(8)6-11(10)18-2/h4-6H,3H2,1-2H3,(H,14,15)/p-1
InChIKeyUKBVNOUQXDVDDX-UHFFFAOYSA-M
XLogP0.10
TPSA88.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate
CID 11358293
4-(chloromethyl)-6,7-dimethoxychromen-2-one
CID 12070149
(2R)-2-amino-3-(6,7-dimethoxy-2-oxochromen-4-yl)propanoic acid
CID 15337094
4-ethyl-7-hydroxy-6-methoxychromen-2-one
CID 119087961
2-(7-methyl-2-oxochromen-4-yl)acetate
CID 4257034
(6,7-dimethoxy-2-oxochromen-4-yl)methyl-dimethylsulfanium tetrafluoroborate
CID 139891508
6-bromo-4-ethyl-7-methoxychromen-2-one
CID 130464576
7-hydroxy-6-methoxy-4-propylchromen-2-one
CID 125486697
4-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxychromen-2-one
CID 45276755
(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate
CID 10408493
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 7235720
6,7-dimethoxy-4-[(2-nitroimidazol-1-yl)methyl]chromen-2-one
CID 14873823

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate?
The IUPAC name of 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate (CID 25272422) is 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate.
What is the SMILES notation for 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate?
The canonical SMILES for 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate is COc1cc2oc(=O)cc(CC(=O)[O-])c2cc1OC.
What is the InChIKey of 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate?
The InChIKey is UKBVNOUQXDVDDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12O6/c1-17-10-5-8-7(3-12(14)15)4-13(16)19-9(8)6-11(10)18-2/h4-6H,3H2,1-2H3,(H,14,15)/p-1.
What are the key properties of 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate?
2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate has a molecular weight of 263.22 g/mol, XLogP of 0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-2-oxochromen-4-yl)acetate is sourced from PubChem (CID 25272422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).