3,4,5,8-tetrahydroxy-1,2-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

• ChemBase ID: 304745
• Molecular Formular: C23H24O6
• Molecular Mass: 396.43306
• Monoisotopic Mass: 396.15728849
• SMILES: c12c(c(=O)c3c(o1)c(ccc3O)O)c(c(c(c2O)O)CC=C(C)C)CC=C(C)C
• Canonical SMILES: CC(=CCc1c(CC=C(C)C)c(O)c(c2c1c(=O)c1c(o2)c(O)ccc1O)O)C
• InChI: InChI=1S/C23H24O6/c1-11(2)5-7-13-14(8-6-12(3)4)19(26)21(28)23-17(13)20(27)18-15(24)9-10-16(25)22(18)29-23/h5-6,9-10,24-26,28H,7-8H2,1-4H3
• InChIKey: SHZLJVCQGYKZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5,8-tetrahydroxy-1,2-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
• IUPAC Traditional name: 3,4,5,8-tetrahydroxy-1,2-bis(3-methylbut-2-en-1-yl)xanthen-9-one
• Synonyms: 1,4,5,6-Tetrahydroxy-7,8-diprenylxanthone

Database IDs

• CAS Number: 776325-66-7

CALCULATED PROPERTIES

• Acid pKa: 7.273626
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 5.845308
• LogD (pH = 7.4): 5.460924
• Log P: 5.852513
• Molar Refractivity: 113.2255 cm^3
• Polarizability: 42.335743 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder