3,4,6,8-tetrahydroxy-1,2,5-tris(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

• ChemBase ID: 304723
• Molecular Formular: C28H32O6
• Molecular Mass: 464.55008
• Monoisotopic Mass: 464.21988874
• SMILES: c12c(c(=O)c3c(o1)c(c(cc3O)O)CC=C(C)C)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(CC=C(C)C)c(cc1O)O)O)C
• InChI: InChI=1S/C28H32O6/c1-14(2)7-10-17-18(11-8-15(3)4)24(31)26(33)28-22(17)25(32)23-21(30)13-20(29)19(27(23)34-28)12-9-16(5)6/h7-9,13,29-31,33H,10-12H2,1-6H3
• InChIKey: HAHRYXGQWSJKPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,6,8-tetrahydroxy-1,2,5-tris(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
• IUPAC Traditional name: 3,4,6,8-tetrahydroxy-1,2,5-tris(3-methylbut-2-en-1-yl)xanthen-9-one
• Synonyms: 1,3,5,6-Tetrahydroxy-4,7,8-triprenylxanthone; Isogarciniaxanthone E

Database IDs

• CAS Number: 659747-28-1

CALCULATED PROPERTIES

• Acid pKa: 7.051516
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 7.569063
• LogD (pH = 7.4): 6.9368954
• Log P: 7.58108
• Molar Refractivity: 137.4683 cm^3
• Polarizability: 51.292286 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder