6,9,11-trihydroxy-10-methyl-6,12-dihydro-5,7-dioxatetraphen-12-one

• ChemBase ID: 306243
• Molecular Formular: C17H12O6
• Molecular Mass: 312.27358
• Monoisotopic Mass: 312.0633881
• SMILES: c1(c(c(c2c(c1)oc1c(c2=O)c2c(OC1O)cccc2)O)C)O
• Canonical SMILES: OC1Oc2ccccc2c2c1oc1cc(O)c(c(c1c2=O)O)C
• InChI: InChI=1S/C17H12O6/c1-7-9(18)6-11-13(14(7)19)15(20)12-8-4-2-3-5-10(8)23-17(21)16(12)22-11/h2-6,17-19,21H,1H3
• InChIKey: YVVDYYFGAWQOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,9,11-trihydroxy-10-methyl-6,12-dihydro-5,7-dioxatetraphen-12-one
• IUPAC Traditional name: boeravinone B
• Synonyms: Boeravinone B

Database IDs

• CAS Number: 114567-34-9

CALCULATED PROPERTIES

• Acid pKa: 6.890979
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.0285013
• LogD (pH = 7.4): 2.3969927
• Log P: 3.0457036
• Molar Refractivity: 81.3378 cm^3
• Polarizability: 30.707747 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder