3-(3,4-dihydroxyphenyl)-8-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one

• ChemBase ID: 129896
• Molecular Formular: C15H12O5
• Molecular Mass: 272.25278
• Monoisotopic Mass: 272.06847348
• SMILES: O=C1c2c(cccc2O)CC(O1)c1cc(O)c(cc1)O
• Canonical SMILES: Oc1cc(ccc1O)C1OC(=O)c2c(C1)cccc2O
• InChI: InChI=1S/C15H12O5/c16-10-5-4-8(6-12(10)18)13-7-9-2-1-3-11(17)14(9)15(19)20-13/h1-6,13,16-18H,7H2
• InChIKey: RQDGXYMBVTZQNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydroxyphenyl)-8-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one
• IUPAC Traditional name: thunberginol G
• Synonyms: Thunberginol G

Database IDs

• CAS Number: 80394-88-3
• PubChem SID: 162224182
• PubChem CID: 10423358
• Wikipedia Title: Thunberginol_G

CALCULATED PROPERTIES

• Acid pKa: 9.076472
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3400412
• LogD (pH = 7.4): 3.331129
• Log P: 3.3401556
• Molar Refractivity: 71.6184 cm^3
• Polarizability: 27.296782 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true