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

• ChemBase ID: 306241
• Molecular Formular: C16H10O6
• Molecular Mass: 298.247
• Monoisotopic Mass: 298.04773804
• SMILES: c1(cc(c2c(c1)oc1c(c2=O)c2c(OC1O)cccc2)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)oc1c(c2=O)c2ccccc2OC1O
• InChI: InChI=1S/C16H10O6/c17-7-5-9(18)13-11(6-7)21-15-12(14(13)19)8-3-1-2-4-10(8)22-16(15)20/h1-6,16-18,20H
• InChIKey: HMCJSHNAURZDNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,9,11-trihydroxy-6,12-dihydro-5,7-dioxatetraphen-12-one
• IUPAC Traditional name: 6,9,11-trihydroxy-6H-5,7-dioxatetraphen-12-one
• Synonyms: Coccineone B

Database IDs

• CAS Number: 135626-13-0

CALCULATED PROPERTIES

• Acid pKa: 6.512676
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.4922433
• LogD (pH = 7.4): 1.5473558
• Log P: 2.5322824
• Molar Refractivity: 76.2966 cm^3
• Polarizability: 28.949955 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder