6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid

C11H8O6 — CID 53231346

IUPAC6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2cc(O)c(O)cc2c1=O
InChIInChI=1S/C11H8O6/c1-4-9(14)5-2-6(12)7(13)3-8(5)17-10(4)11(15)16/h2-3,12-13H,1H3,(H,15,16)
InChIKeyGNXUGJHNPVHLFE-UHFFFAOYSA-N
MW236.18 g/mol
LogP1.21
Rot. Bonds1

About 6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid

6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid (PubChem CID 53231346) has the molecular formula C11H8O6 and a molecular weight of 236.18 g/mol. Its IUPAC name is 6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid
PubChem CID53231346
Molecular FormulaC11H8O6
Molecular Weight236.18 g/mol
Exact Mass236.03
IUPAC Name6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2cc(O)c(O)cc2c1=O
InChIInChI=1S/C11H8O6/c1-4-9(14)5-2-6(12)7(13)3-8(5)17-10(4)11(15)16/h2-3,12-13H,1H3,(H,15,16)
InChIKeyGNXUGJHNPVHLFE-UHFFFAOYSA-N
XLogP1.21
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxylic acid
CID 53231247
3-methyl-4-oxochromene-2-carboxylic acid
CID 14958195
3,6,7-trihydroxy-2-methyl-9-oxoxanthen-1-olate
CID 143807466
6-chloro-7-hydroxy-2,3-dimethylchromen-4-one
CID 15482447
3,6,7-trihydroxy-2-phenylchromen-4-one
CID 141151974
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
2,3,7-trihydroxyxanthen-9-one
CID 14528805
2,3,5,7-tetrahydroxyxanthen-9-one
CID 162847405
5-chlorosulfonyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 53212392
6-methyl-3-propan-2-yl-1-benzofuran-2-carboxylic acid
CID 21450597
5-hydroxy-6-iodo-2-methyl-1-benzofuran-3-carboxylic acid
CID 121472735
4,6-dihydroxy-3,7-dimethylchromen-2-one
CID 102497049

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid?
The IUPAC name of 6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid (CID 53231346) is 6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid is Cc1c(C(=O)O)oc2cc(O)c(O)cc2c1=O.
What is the InChIKey of 6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid?
The InChIKey is GNXUGJHNPVHLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O6/c1-4-9(14)5-2-6(12)7(13)3-8(5)17-10(4)11(15)16/h2-3,12-13H,1H3,(H,15,16).
What are the key properties of 6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid?
6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid has a molecular weight of 236.18 g/mol, XLogP of 1.21, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 53231346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).