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

• ChemBase ID: 305170
• Molecular Formular: C23H24O6
• Molecular Mass: 396.43306
• Monoisotopic Mass: 396.15728849
• SMILES: c12c(c(=O)c3c(o1)c(c(c(c3O)CC=C(C)C)O)CC=C(C)C)c(ccc2O)O
• Canonical SMILES: CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1c(O)ccc(c1c2=O)O)O)C
• InChI: InChI=1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3
• InChIKey: OJXQLGQIDIPMTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33390-42-0

CALCULATED PROPERTIES

• Acid pKa: 7.1200705
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 6.492281
• LogD (pH = 7.4): 6.0045133
• Log P: 6.502513
• Molar Refractivity: 113.2255 cm^3
• Polarizability: 42.33482 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder