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

• ChemBase ID: 129893
• Molecular Formular: C15H12O6
• Molecular Mass: 288.25218
• Monoisotopic Mass: 288.0633881
• SMILES: C1C(OC(=O)c2c(cc(cc12)O)O)c1cc(c(cc1)O)O
• Canonical SMILES: Oc1cc2CC(OC(=O)c2c(c1)O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C15H12O6/c16-9-3-8-5-13(7-1-2-10(17)11(18)4-7)21-15(20)14(8)12(19)6-9/h1-4,6,13,16-19H,5H2
• InChIKey: NNFSGOSBNORREV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 147517-07-5
• PubChem SID: 162224179
• PubChem CID: 188928
• Wikipedia Title: Thunberginol_D

CALCULATED PROPERTIES

• Acid pKa: 8.426663
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.03608
• LogD (pH = 7.4): 2.9973307
• Log P: 3.03659
• Molar Refractivity: 73.5993 cm^3
• Polarizability: 27.942953 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true