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

• ChemBase ID: 304726
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: c12c(c(=O)c3c(o1)c(ccc3O)O)cc(c(c2OC)O)CC=C(C)C
• Canonical SMILES: COc1c(O)c(CC=C(C)C)cc2c1oc1c(O)ccc(c1c2=O)O
• InChI: InChI=1S/C19H18O6/c1-9(2)4-5-10-8-11-16(23)14-12(20)6-7-13(21)18(14)25-17(11)19(24-3)15(10)22/h4,6-8,20-22H,5H2,1-3H3
• InChIKey: XOFZQNNUVXEIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 160623-47-2

CALCULATED PROPERTIES

• Acid pKa: 7.696767
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.267106
• LogD (pH = 7.4): 4.0804505
• Log P: 4.26984
• Molar Refractivity: 93.465 cm^3
• Polarizability: 35.30354 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder