4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one

C10H10O5 — CID 133052579

IUPAC4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESCC1OC(=O)c2c(ccc(O)c2O)C1O
InChIInChI=1S/C10H10O5/c1-4-8(12)5-2-3-6(11)9(13)7(5)10(14)15-4/h2-4,8,11-13H,1H3
InChIKeyAWJLARVNMUSPPN-UHFFFAOYSA-N
MW210.18 g/mol
LogP0.69
Rot. Bonds

About 4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one

4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 133052579) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is 4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID133052579
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESCC1OC(=O)c2c(ccc(O)c2O)C1O
InChIInChI=1S/C10H10O5/c1-4-8(12)5-2-3-6(11)9(13)7(5)10(14)15-4/h2-4,8,11-13H,1H3
InChIKeyAWJLARVNMUSPPN-UHFFFAOYSA-N
XLogP0.69
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.69
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'}

Analyze 4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one 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 4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one (CID 133052579) is 4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one is CC1OC(=O)c2c(ccc(O)c2O)C1O.
What is the InChIKey of 4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is AWJLARVNMUSPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-4-8(12)5-2-3-6(11)9(13)7(5)10(14)15-4/h2-4,8,11-13H,1H3.
What are the key properties of 4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 210.18 g/mol, XLogP of 0.69, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 133052579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).