6,8-dihydroxy-7-methoxycarbonyl-5-methyl-1-oxoisochromene-3-carboxylic acid

C13H10O8 — CID 139590043

IUPAC6,8-dihydroxy-7-methoxycarbonyl-5-methyl-1-oxoisochromene-3-carboxylic acid
SMILESCOC(=O)c1c(O)c(C)c2cc(C(=O)O)oc(=O)c2c1O
InChIInChI=1S/C13H10O8/c1-4-5-3-6(11(16)17)21-13(19)7(5)10(15)8(9(4)14)12(18)20-2/h3,14-15H,1-2H3,(H,16,17)
InChIKeyBYGLQAVEIDBDSE-UHFFFAOYSA-N
MW294.22 g/mol
LogP1.00
Rot. Bonds2

About 6,8-dihydroxy-7-methoxycarbonyl-5-methyl-1-oxoisochromene-3-carboxylic acid

6,8-dihydroxy-7-methoxycarbonyl-5-methyl-1-oxoisochromene-3-carboxylic acid (PubChem CID 139590043) has the molecular formula C13H10O8 and a molecular weight of 294.22 g/mol. Its IUPAC name is 6,8-dihydroxy-7-methoxycarbonyl-5-methyl-1-oxoisochromene-3-carboxylic acid.

Molecular Properties

Compound Name6,8-dihydroxy-7-methoxycarbonyl-5-methyl-1-oxoisochromene-3-carboxylic acid
PubChem CID139590043
Molecular FormulaC13H10O8
Molecular Weight294.22 g/mol
Exact Mass294.04
IUPAC Name6,8-dihydroxy-7-methoxycarbonyl-5-methyl-1-oxoisochromene-3-carboxylic acid
SMILESCOC(=O)c1c(O)c(C)c2cc(C(=O)O)oc(=O)c2c1O
InChIInChI=1S/C13H10O8/c1-4-5-3-6(11(16)17)21-13(19)7(5)10(15)8(9(4)14)12(18)20-2/h3,14-15H,1-2H3,(H,16,17)
InChIKeyBYGLQAVEIDBDSE-UHFFFAOYSA-N
XLogP1.00
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,8-dihydroxy-7-methoxycarbonyl-5-methyl-1-oxoisochromene-3-carboxylic acid?
The IUPAC name of 6,8-dihydroxy-7-methoxycarbonyl-5-methyl-1-oxoisochromene-3-carboxylic acid (CID 139590043) is 6,8-dihydroxy-7-methoxycarbonyl-5-methyl-1-oxoisochromene-3-carboxylic acid.
What is the SMILES notation for 6,8-dihydroxy-7-methoxycarbonyl-5-methyl-1-oxoisochromene-3-carboxylic acid?
The canonical SMILES for 6,8-dihydroxy-7-methoxycarbonyl-5-methyl-1-oxoisochromene-3-carboxylic acid is COC(=O)c1c(O)c(C)c2cc(C(=O)O)oc(=O)c2c1O.
What is the InChIKey of 6,8-dihydroxy-7-methoxycarbonyl-5-methyl-1-oxoisochromene-3-carboxylic acid?
The InChIKey is BYGLQAVEIDBDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O8/c1-4-5-3-6(11(16)17)21-13(19)7(5)10(15)8(9(4)14)12(18)20-2/h3,14-15H,1-2H3,(H,16,17).
What are the key properties of 6,8-dihydroxy-7-methoxycarbonyl-5-methyl-1-oxoisochromene-3-carboxylic acid?
6,8-dihydroxy-7-methoxycarbonyl-5-methyl-1-oxoisochromene-3-carboxylic acid has a molecular weight of 294.22 g/mol, XLogP of 1.00, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydroxy-7-methoxycarbonyl-5-methyl-1-oxoisochromene-3-carboxylic acid is sourced from PubChem (CID 139590043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).