8-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxy-2H-chromen-2-one

• ChemBase ID: 304335
• Molecular Formular: C16H20O6
• Molecular Mass: 308.3264
• Monoisotopic Mass: 308.12598836
• SMILES: c1c(c(c2c(c1OC)ccc(=O)o2)C[C@@H](C(C)(C)O)O)OC
• Canonical SMILES: COc1cc(OC)c2c(c1C[C@@H](C(O)(C)C)O)oc(=O)cc2
• InChI: InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-12(21-4)8-11(20-3)9-5-6-14(18)22-15(9)10/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m0/s1
• InChIKey: JVCJUTNJQMKKCK-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxy-2H-chromen-2-one
• IUPAC Traditional name: 8-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one
• Synonyms: Epimexoticin, (-)-Mexoticin; Isomexoticin

Database IDs

• CAS Number: 88585-86-8

CALCULATED PROPERTIES

• Acid pKa: 13.686666
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0561453
• LogD (pH = 7.4): 1.0561451
• Log P: 1.0561453
• Molar Refractivity: 81.0654 cm^3
• Polarizability: 31.158932 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder