8-[(2S)-3-ethoxy-2-hydroxy-3-methylbutyl]-7-methoxy-2H-chromen-2-one

• ChemBase ID: 304369
• Molecular Formular: C17H22O5
• Molecular Mass: 306.35358
• Monoisotopic Mass: 306.1467238
• SMILES: c1c(c(c2c(c1)ccc(=O)o2)C[C@@H](C(OCC)(C)C)O)OC
• Canonical SMILES: CCOC([C@H](Cc1c(OC)ccc2c1oc(=O)cc2)O)(C)C
• InChI: InChI=1S/C17H22O5/c1-5-21-17(2,3)14(18)10-12-13(20-4)8-6-11-7-9-15(19)22-16(11)12/h6-9,14,18H,5,10H2,1-4H3/t14-/m0/s1
• InChIKey: ZEJUDJOXRYEYKX-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2S)-3-ethoxy-2-hydroxy-3-methylbutyl]-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 8-[(2S)-3-ethoxy-2-hydroxy-3-methylbutyl]-7-methoxychromen-2-one
• Synonyms: Yuehgesin C

Database IDs

• CAS Number: 125072-68-6

CALCULATED PROPERTIES

• Acid pKa: 13.771776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.213751
• LogD (pH = 7.4): 2.2137508
• Log P: 2.213751
• Molar Refractivity: 84.102 cm^3
• Polarizability: 32.35607 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder