1,5,8-trihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

• ChemBase ID: 305486
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: c12c(c(=O)c3c(o1)cc(c(c3O)CC=C(C)C)OC)c(ccc2O)O
• Canonical SMILES: COc1cc2oc3c(O)ccc(c3c(=O)c2c(c1CC=C(C)C)O)O
• InChI: InChI=1S/C19H18O6/c1-9(2)4-5-10-13(24-3)8-14-16(17(10)22)18(23)15-11(20)6-7-12(21)19(15)25-14/h4,6-8,20-22H,5H2,1-3H3
• InChIKey: AAANZTDKTFGJLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5,8-trihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
• IUPAC Traditional name: 1,5,8-trihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one
• Synonyms: 3-O-Methylmorusignin B; 1,5,8-Trihydroxy-3-methoxy-2-prenylxanthone

Database IDs

• CAS Number: 110187-11-6

CALCULATED PROPERTIES

• Acid pKa: 7.8902216
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.9180875
• LogD (pH = 7.4): 4.791485
• Log P: 4.91984
• Molar Refractivity: 93.465 cm^3
• Polarizability: 35.302467 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder