4,6,11-trihydroxy-9-methoxy-10-methyl-6,12-dihydro-5,7-dioxatetraphen-12-one

• ChemBase ID: 306185
• Molecular Formular: C18H14O7
• Molecular Mass: 342.29956
• Monoisotopic Mass: 342.07395279
• SMILES: c1(c(c(c2c(c1)oc1c(c2=O)c2c(OC1O)c(ccc2)O)O)C)OC
• Canonical SMILES: COc1cc2oc3C(O)Oc4c(c3c(=O)c2c(c1C)O)cccc4O
• InChI: InChI=1S/C18H14O7/c1-7-10(23-2)6-11-13(14(7)20)15(21)12-8-4-3-5-9(19)16(8)25-18(22)17(12)24-11/h3-6,18-20,22H,1-2H3
• InChIKey: HTLOGFXLFFWJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,11-trihydroxy-9-methoxy-10-methyl-6,12-dihydro-5,7-dioxatetraphen-12-one
• IUPAC Traditional name: 4,6,11-trihydroxy-9-methoxy-10-methyl-6H-5,7-dioxatetraphen-12-one
• Synonyms: 9-O-Methyl-4-hydroxyboeravinone B

Database IDs

• CAS Number: 333798-10-0

CALCULATED PROPERTIES

• Acid pKa: 7.6710205
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.8851345
• LogD (pH = 7.4): 2.7005317
• Log P: 2.8880324
• Molar Refractivity: 87.801 cm^3
• Polarizability: 33.25638 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder