1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid

C11H10O6 — CID 67921726

IUPAC1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid
SMILESCOC1OC(C(=O)O)CC2=C1C(=O)C=CC2=O
InChIInChI=1S/C11H10O6/c1-16-11-9-5(4-8(17-11)10(14)15)6(12)2-3-7(9)13/h2-3,8,11H,4H2,1H3,(H,14,15)
InChIKeyIJPUHKRJJFYKSV-UHFFFAOYSA-N
MW238.19 g/mol
LogP-0.16
Rot. Bonds2

About 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid

1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid (PubChem CID 67921726) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid.

Molecular Properties

Compound Name1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid
PubChem CID67921726
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid
SMILESCOC1OC(C(=O)O)CC2=C1C(=O)C=CC2=O
InChIInChI=1S/C11H10O6/c1-16-11-9-5(4-8(17-11)10(14)15)6(12)2-3-7(9)13/h2-3,8,11H,4H2,1H3,(H,14,15)
InChIKeyIJPUHKRJJFYKSV-UHFFFAOYSA-N
XLogP-0.16
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 5-0.16
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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Related Compounds

1-methyl-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid
CID 67721041
1-methoxy-1-methyl-5,8-dioxo-3,4-dihydroisochromene-3-carboxylic acid
CID 67724625
4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid
CID 118519228
(1R,3R)-1-methoxy-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 22870050
methyl 1-methoxy-5,8-dioxo-1H-isochromene-3-carboxylate
CID 18932697
(1R,3R)-3-acetyl-6-hydroxy-1-methoxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-5,12-dione
CID 67721468
4-hydroxy-6-methoxyoxane-2-carboxylic acid
CID 123154768
4,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylic acid
CID 15200898
(2S)-5-methoxyoxolane-2-carboxylic acid
CID 67688190
4-oxooxetane-2-carboxylic acid
CID 55299922
6-hydroxy-1-methyl-5,12-dioxo-3,4-dihydro-1H-naphtho[2,3-g]isochromene-3-carboxylic acid
CID 67721063
4-amino-5-hydroxy-6-methoxyoxane-2-carboxylic acid
CID 14139997

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid?
The IUPAC name of 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid (CID 67921726) is 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid.
What is the SMILES notation for 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid?
The canonical SMILES for 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid is COC1OC(C(=O)O)CC2=C1C(=O)C=CC2=O.
What is the InChIKey of 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid?
The InChIKey is IJPUHKRJJFYKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6/c1-16-11-9-5(4-8(17-11)10(14)15)6(12)2-3-7(9)13/h2-3,8,11H,4H2,1H3,(H,14,15).
What are the key properties of 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid?
1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid has a molecular weight of 238.19 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-5,8-dioxo-3,4-dihydro-1H-isochromene-3-carboxylic acid is sourced from PubChem (CID 67921726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).