methyl 7,8-dihydroxy-1-oxoisochromene-3-carboxylate

C11H8O6 — CID 71356471

IUPACmethyl 7,8-dihydroxy-1-oxoisochromene-3-carboxylate
SMILESCOC(=O)c1cc2ccc(O)c(O)c2c(=O)o1
InChIInChI=1S/C11H8O6/c1-16-10(14)7-4-5-2-3-6(12)9(13)8(5)11(15)17-7/h2-4,12-13H,1H3
InChIKeyGDLQUJQAWGQSBP-UHFFFAOYSA-N
MW236.18 g/mol
LogP0.99
Rot. Bonds1

About methyl 7,8-dihydroxy-1-oxoisochromene-3-carboxylate

methyl 7,8-dihydroxy-1-oxoisochromene-3-carboxylate (PubChem CID 71356471) has the molecular formula C11H8O6 and a molecular weight of 236.18 g/mol. Its IUPAC name is methyl 7,8-dihydroxy-1-oxoisochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7,8-dihydroxy-1-oxoisochromene-3-carboxylate
PubChem CID71356471
Molecular FormulaC11H8O6
Molecular Weight236.18 g/mol
Exact Mass236.03
IUPAC Namemethyl 7,8-dihydroxy-1-oxoisochromene-3-carboxylate
SMILESCOC(=O)c1cc2ccc(O)c(O)c2c(=O)o1
InChIInChI=1S/C11H8O6/c1-16-10(14)7-4-5-2-3-6(12)9(13)8(5)11(15)17-7/h2-4,12-13H,1H3
InChIKeyGDLQUJQAWGQSBP-UHFFFAOYSA-N
XLogP0.99
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7,8-dihydroxy-1-oxoisochromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7,8-dihydroxy-1-oxoisochromene-3-carboxylate?
The IUPAC name of methyl 7,8-dihydroxy-1-oxoisochromene-3-carboxylate (CID 71356471) is methyl 7,8-dihydroxy-1-oxoisochromene-3-carboxylate.
What is the SMILES notation for methyl 7,8-dihydroxy-1-oxoisochromene-3-carboxylate?
The canonical SMILES for methyl 7,8-dihydroxy-1-oxoisochromene-3-carboxylate is COC(=O)c1cc2ccc(O)c(O)c2c(=O)o1.
What is the InChIKey of methyl 7,8-dihydroxy-1-oxoisochromene-3-carboxylate?
The InChIKey is GDLQUJQAWGQSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O6/c1-16-10(14)7-4-5-2-3-6(12)9(13)8(5)11(15)17-7/h2-4,12-13H,1H3.
What are the key properties of methyl 7,8-dihydroxy-1-oxoisochromene-3-carboxylate?
methyl 7,8-dihydroxy-1-oxoisochromene-3-carboxylate has a molecular weight of 236.18 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,8-dihydroxy-1-oxoisochromene-3-carboxylate is sourced from PubChem (CID 71356471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).