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

• ChemBase ID: 129894
• Molecular Formular: C16H14O6
• Molecular Mass: 302.27876
• Monoisotopic Mass: 302.07903817
• SMILES: COc1c(cc(cc1)C1Cc2cc(cc(c2C(=O)O1)O)O)O
• Canonical SMILES: COc1ccc(cc1O)C1OC(=O)c2c(C1)cc(cc2O)O
• InChI: InChI=1S/C16H14O6/c1-21-13-3-2-8(5-11(13)18)14-6-9-4-10(17)7-12(19)15(9)16(20)22-14/h2-5,7,14,17-19H,6H2,1H3
• InChIKey: MZKMQBPFGDJUFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 147517-08-6
• PubChem SID: 162224180
• PubChem CID: 10040569; 71308285
• Wikipedia Title: Thunberginol_E

CALCULATED PROPERTIES

• Acid pKa: 8.482597
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.1820357
• LogD (pH = 7.4): 3.1480806
• Log P: 3.1824841
• Molar Refractivity: 78.0816 cm^3
• Polarizability: 29.84053 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true