1,8-dihydroxy-2,3,5-trimethoxy-9H-xanthen-9-one

• ChemBase ID: 304415
• Molecular Formular: C16H14O7
• Molecular Mass: 318.27816
• Monoisotopic Mass: 318.07395279
• SMILES: c1(c(cc2c(c1O)c(=O)c1c(o2)c(ccc1O)OC)OC)OC
• Canonical SMILES: COc1cc2oc3c(OC)ccc(c3c(=O)c2c(c1OC)O)O
• InChI: InChI=1S/C16H14O7/c1-20-8-5-4-7(17)11-13(18)12-9(23-15(8)11)6-10(21-2)16(22-3)14(12)19/h4-6,17,19H,1-3H3
• InChIKey: YHSSNUSRPSUDRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dihydroxy-2,3,5-trimethoxy-9H-xanthen-9-one
• IUPAC Traditional name: 1,8-dihydroxy-2,3,5-trimethoxyxanthen-9-one
• Synonyms: Angustin A

Database IDs

• CAS Number: 1415795-50-4

CALCULATED PROPERTIES

• Acid pKa: 8.557992
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1791189
• LogD (pH = 7.4): 3.1501179
• Log P: 3.1794958
• Molar Refractivity: 80.1677 cm^3
• Polarizability: 30.84025 Å^3
• Polar Surface Area: 94.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder