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

• ChemBase ID: 305422
• Molecular Formular: C23H24O5
• Molecular Mass: 380.43366
• Monoisotopic Mass: 380.16237387
• SMILES: c12c(oc3c(c1=O)c(c(c(c3CC=C(C)C)O)CC=C(C)C)O)c(ccc2)O
• Canonical SMILES: CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1c(O)cccc1c2=O)O)C
• InChI: InChI=1S/C23H24O5/c1-12(2)8-10-14-19(25)16(11-9-13(3)4)23-18(20(14)26)21(27)15-6-5-7-17(24)22(15)28-23/h5-9,24-26H,10-11H2,1-4H3
• InChIKey: GVQOVMKBYJKZSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
• IUPAC Traditional name: 8-deoxygartanin
• Synonyms: 8-Deoxygartanin

Database IDs

• CAS Number: 33390-41-9

CALCULATED PROPERTIES

• Acid pKa: 7.1091833
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 6.14557
• LogD (pH = 7.4): 5.6123543
• Log P: 6.1560783
• Molar Refractivity: 111.2446 cm^3
• Polarizability: 41.72275 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder