1,3,6,7-tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

• ChemBase ID: 305525
• Molecular Formular: C23H26O7
• Molecular Mass: 414.44834
• Monoisotopic Mass: 414.16785317
• SMILES: c12c(oc3c(c1=O)c(c(c(c3)O)CC=C(C)C)O)cc(c(c2CCC(C)(C)O)O)O
• Canonical SMILES: CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1CCC(O)(C)C)O)O)C
• InChI: InChI=1S/C23H26O7/c1-11(2)5-6-12-14(24)9-17-19(21(12)27)22(28)18-13(7-8-23(3,4)29)20(26)15(25)10-16(18)30-17/h5,9-10,24-27,29H,6-8H2,1-4H3
• InChIKey: HLOCLVMUASBDDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6,7-tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
• IUPAC Traditional name: 1,3,6,7-tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-en-1-yl)xanthen-9-one
• Synonyms: Garcinone C

Database IDs

• CAS Number: 76996-27-5

CALCULATED PROPERTIES

• Acid pKa: 7.1923923
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 4.7782745
• LogD (pH = 7.4): 4.2853017
• Log P: 4.786978
• Molar Refractivity: 114.2116 cm^3
• Polarizability: 43.144592 Å^3
• Polar Surface Area: 127.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 97.0