1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

• ChemBase ID: 305492
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: c1(ccc2c(c1)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)OC)O
• Canonical SMILES: COc1cc2oc3ccc(cc3c(=O)c2c(c1CC=C(C)C)O)O
• InChI: InChI=1S/C19H18O5/c1-10(2)4-6-12-15(23-3)9-16-17(18(12)21)19(22)13-8-11(20)5-7-14(13)24-16/h4-5,7-9,20-21H,6H2,1-3H3
• InChIKey: JKOMBLYQDHTFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
• IUPAC Traditional name: 1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one
• Synonyms: 1,7-Dihydroxy-3-methoxy-2-prenylxanthone

Database IDs

• CAS Number: 77741-58-3

CALCULATED PROPERTIES

• Acid pKa: 8.103053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.572332
• LogD (pH = 7.4): 4.4943485
• Log P: 4.5734053
• Molar Refractivity: 91.4841 cm^3
• Polarizability: 34.6754 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder