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

• ChemBase ID: 304334
• Molecular Formular: C15H18O5
• Molecular Mass: 278.30042
• Monoisotopic Mass: 278.11542368
• SMILES: c1c(c(c2c(c1)ccc(=O)o2)C[C@@H](C(C)(C)O)O)OC
• Canonical SMILES: COc1ccc2c(c1C[C@@H](C(O)(C)C)O)oc(=O)cc2
• InChI: InChI=1S/C15H18O5/c1-15(2,18)12(16)8-10-11(19-3)6-4-9-5-7-13(17)20-14(9)10/h4-7,12,16,18H,8H2,1-3H3/t12-/m0/s1
• InChIKey: KGGUASRIGLRPAX-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 8-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one
• Synonyms: Meranzin hydrate

Database IDs

• CAS Number: 5875-49-0

CALCULATED PROPERTIES

• Acid pKa: 13.671839
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2138165
• LogD (pH = 7.4): 1.2138163
• Log P: 1.2138165
• Molar Refractivity: 74.6022 cm^3
• Polarizability: 28.614985 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5