1-methoxy-1-methyl-5,8-dioxo-3,4-dihydroisochromene-3-carboxylic acid

C12H12O6 — CID 67724625

IUPAC1-methoxy-1-methyl-5,8-dioxo-3,4-dihydroisochromene-3-carboxylic acid
SMILESCOC1(C)OC(C(=O)O)CC2=C1C(=O)C=CC2=O
InChIInChI=1S/C12H12O6/c1-12(17-2)10-6(5-9(18-12)11(15)16)7(13)3-4-8(10)14/h3-4,9H,5H2,1-2H3,(H,15,16)
InChIKeyBXWLBUNUUYZAIL-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.23
Rot. Bonds2

About 1-methoxy-1-methyl-5,8-dioxo-3,4-dihydroisochromene-3-carboxylic acid

1-methoxy-1-methyl-5,8-dioxo-3,4-dihydroisochromene-3-carboxylic acid (PubChem CID 67724625) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 1-methoxy-1-methyl-5,8-dioxo-3,4-dihydroisochromene-3-carboxylic acid.

Molecular Properties

Compound Name1-methoxy-1-methyl-5,8-dioxo-3,4-dihydroisochromene-3-carboxylic acid
PubChem CID67724625
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name1-methoxy-1-methyl-5,8-dioxo-3,4-dihydroisochromene-3-carboxylic acid
SMILESCOC1(C)OC(C(=O)O)CC2=C1C(=O)C=CC2=O
InChIInChI=1S/C12H12O6/c1-12(17-2)10-6(5-9(18-12)11(15)16)7(13)3-4-8(10)14/h3-4,9H,5H2,1-2H3,(H,15,16)
InChIKeyBXWLBUNUUYZAIL-UHFFFAOYSA-N
XLogP0.23
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-methyl-5,8-dioxo-3,4-dihydroisochromene-3-carboxylic acid?
The IUPAC name of 1-methoxy-1-methyl-5,8-dioxo-3,4-dihydroisochromene-3-carboxylic acid (CID 67724625) is 1-methoxy-1-methyl-5,8-dioxo-3,4-dihydroisochromene-3-carboxylic acid.
What is the SMILES notation for 1-methoxy-1-methyl-5,8-dioxo-3,4-dihydroisochromene-3-carboxylic acid?
The canonical SMILES for 1-methoxy-1-methyl-5,8-dioxo-3,4-dihydroisochromene-3-carboxylic acid is COC1(C)OC(C(=O)O)CC2=C1C(=O)C=CC2=O.
What is the InChIKey of 1-methoxy-1-methyl-5,8-dioxo-3,4-dihydroisochromene-3-carboxylic acid?
The InChIKey is BXWLBUNUUYZAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-12(17-2)10-6(5-9(18-12)11(15)16)7(13)3-4-8(10)14/h3-4,9H,5H2,1-2H3,(H,15,16).
What are the key properties of 1-methoxy-1-methyl-5,8-dioxo-3,4-dihydroisochromene-3-carboxylic acid?
1-methoxy-1-methyl-5,8-dioxo-3,4-dihydroisochromene-3-carboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-methyl-5,8-dioxo-3,4-dihydroisochromene-3-carboxylic acid is sourced from PubChem (CID 67724625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).