2,3,6,8-tetrahydroxy-1-(3-methylbut-2-en-1-yl)-5-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one

• ChemBase ID: 304151
• Molecular Formular: C23H24O6
• Molecular Mass: 396.43306
• Monoisotopic Mass: 396.15728849
• SMILES: c12c(c(=O)c3c(o1)c(c(cc3O)O)C(C=C)(C)C)c(c(c(c2)O)O)CC=C(C)C
• Canonical SMILES: C=CC(c1c(O)cc(c2c1oc1cc(O)c(c(c1c2=O)CC=C(C)C)O)O)(C)C
• InChI: InChI=1S/C23H24O6/c1-6-23(4,5)19-14(25)9-13(24)18-21(28)17-12(8-7-11(2)3)20(27)15(26)10-16(17)29-22(18)19/h6-7,9-10,24-27H,1,8H2,2-5H3
• InChIKey: FUEJTEBWTNXAPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6,8-tetrahydroxy-1-(3-methylbut-2-en-1-yl)-5-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one
• IUPAC Traditional name: 2,3,6,8-tetrahydroxy-1-(3-methylbut-2-en-1-yl)-5-(2-methylbut-3-en-2-yl)xanthen-9-one
• Synonyms: Cudratricusxanthone A

Database IDs

• CAS Number: 740810-42-8

CALCULATED PROPERTIES

• Acid pKa: 7.100887
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 5.798849
• LogD (pH = 7.4): 5.2174354
• Log P: 5.8095827
• Molar Refractivity: 112.2937 cm^3
• Polarizability: 42.33216 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder