8-hydroxy-1,2,3,5-tetramethoxy-9H-xanthen-9-one

• ChemBase ID: 304439
• Molecular Formular: C17H16O7
• Molecular Mass: 332.30474
• Monoisotopic Mass: 332.08960285
• SMILES: c1(c(cc2c(c1OC)c(=O)c1c(o2)c(ccc1O)OC)OC)OC
• Canonical SMILES: COc1cc2oc3c(OC)ccc(c3c(=O)c2c(c1OC)OC)O
• InChI: InChI=1S/C17H16O7/c1-20-9-6-5-8(18)12-14(19)13-10(24-15(9)12)7-11(21-2)16(22-3)17(13)23-4/h5-7,18H,1-4H3
• InChIKey: INPVBAKWKVYAES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-1,2,3,5-tetramethoxy-9H-xanthen-9-one
• IUPAC Traditional name: 8-hydroxy-1,2,3,5-tetramethoxyxanthen-9-one
• Synonyms: Angustin B

Database IDs

• CAS Number: 1415795-51-5

CALCULATED PROPERTIES

• Acid pKa: 8.855768
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6751997
• LogD (pH = 7.4): 2.6605518
• Log P: 2.6753898
• Molar Refractivity: 84.65 cm^3
• Polarizability: 32.737236 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder