9-{[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]oxy}-4-methoxy-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 304547
• Molecular Formular: C17H16O6
• Molecular Mass: 316.30534
• Monoisotopic Mass: 316.09468823
• SMILES: c12c(c(c3c(c1OC)ccc(=O)o3)OC[C@H](C(=C)C)O)occ2
• Canonical SMILES: COc1c2ccoc2c(c2c1ccc(=O)o2)OC[C@H](C(=C)C)O
• InChI: InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,12,18H,1,8H2,2-3H3/t12-/m1/s1
• InChIKey: UBAMGTKSOKGECF-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]oxy}-4-methoxy-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 9-{[(2S)-2-hydroxy-3-methylbut-3-en-1-yl]oxy}-4-methoxyfuro[3,2-g]chromen-7-one
• Synonyms: Neobyakangelicol

Database IDs

• CAS Number: 35214-82-5

CALCULATED PROPERTIES

• Acid pKa: 13.838799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9714166
• LogD (pH = 7.4): 1.9714165
• Log P: 1.9714166
• Molar Refractivity: 82.7233 cm^3
• Polarizability: 32.877487 Å^3
• Polar Surface Area: 78.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder