6,8-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one

• ChemBase ID: 129892
• Molecular Formular: C15H12O5
• Molecular Mass: 272.25278
• Monoisotopic Mass: 272.06847348
• SMILES: C1C(OC(=O)c2c(cc(cc12)O)O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C1OC(=O)c2c(C1)cc(cc2O)O
• InChI: InChI=1S/C15H12O5/c16-10-3-1-8(2-4-10)13-6-9-5-11(17)7-12(18)14(9)15(19)20-13/h1-5,7,13,16-18H,6H2
• InChIKey: WMAITHDYVBQITD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one
• IUPAC Traditional name: thunberginol C
• Synonyms: Thunberginol C; Thunberginol C

Database IDs

• CAS Number: 147517-06-4
• PubChem SID: 162224178
• PubChem CID: 10333412
• Wikipedia Title: Thunberginol_C

CALCULATED PROPERTIES

• Acid pKa: 8.459882
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3396828
• LogD (pH = 7.4): 3.3038454
• Log P: 3.3401556
• Molar Refractivity: 71.6184 cm^3
• Polarizability: 27.295322 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder