1,4,5,6-tetrahydroxy-7-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

• ChemBase ID: 304794
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c12c(c(=O)c3c(o1)c(ccc3O)O)cc(c(c2O)O)CC=C(C)C
• Canonical SMILES: CC(=CCc1cc2c(c(c1O)O)oc1c(c2=O)c(O)ccc1O)C
• InChI: InChI=1S/C18H16O6/c1-8(2)3-4-9-7-10-15(22)13-11(19)5-6-12(20)18(13)24-17(10)16(23)14(9)21/h3,5-7,19-21,23H,4H2,1-2H3
• InChIKey: FPOOJYQXDQYQKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1001424-68-5

CALCULATED PROPERTIES

• Acid pKa: 7.3289423
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 4.1175957
• LogD (pH = 7.4): 3.764517
• Log P: 4.1239457
• Molar Refractivity: 88.9827 cm^3
• Polarizability: 33.398563 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder