1,3,7-trihydroxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

• ChemBase ID: 305504
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c1(ccc2c(c1)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O)O
• Canonical SMILES: CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)ccc(c1)O)C
• InChI: InChI=1S/C18H16O5/c1-9(2)3-5-11-13(20)8-15-16(17(11)21)18(22)12-7-10(19)4-6-14(12)23-15/h3-4,6-8,19-21H,5H2,1-2H3
• InChIKey: FLWKTILHZPCXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-trihydroxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
• IUPAC Traditional name: 1,3,7-trihydroxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one
• Synonyms: 1,3,7-Trihydroxy-2-prenylxanthone

Database IDs

• CAS Number: 20245-39-0

CALCULATED PROPERTIES

• Acid pKa: 7.3543344
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.4215217
• LogD (pH = 7.4): 4.0961366
• Log P: 4.427511
• Molar Refractivity: 87.0018 cm^3
• Polarizability: 32.76596 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder