3-(3,4-dihydroxyphenyl)-8-hydroxy-1H-isochromen-1-one

• ChemBase ID: 130332
• Molecular Formular: C15H10O5
• Molecular Mass: 270.2369
• Monoisotopic Mass: 270.05282342
• SMILES: c1cc2c(c(c1)O)c(=O)oc(c2)c1cc(c(cc1)O)O
• Canonical SMILES: Oc1cc(ccc1O)c1cc2cccc(c2c(=O)o1)O
• InChI: InChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)13-7-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H
• InChIKey: WHZXJVJVGGWZQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydroxyphenyl)-8-hydroxy-1H-isochromen-1-one
• IUPAC Traditional name: thunberginol A
• Synonyms: Thunberginol A

Database IDs

• CAS Number: 147666-80-6
• PubChem SID: 162224611
• PubChem CID: 5321948
• Wikipedia Title: Thunberginol_A

CALCULATED PROPERTIES

• Acid pKa: 8.848729
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0904057
• LogD (pH = 7.4): 3.0754375
• Log P: 3.0905988
• Molar Refractivity: 73.1118 cm^3
• Polarizability: 27.186876 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true