(1R,2R,4R,5R)-4-(7-methoxy-2-oxo-2H-chromen-6-yl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl acetate

• ChemBase ID: 304099
• Molecular Formular: C17H16O7
• Molecular Mass: 332.30474
• Monoisotopic Mass: 332.08960285
• SMILES: c1(c(cc2c(c1)ccc(=O)o2)OC)[C@@H]1[C@@H]2[C@]([C@H](O1)OC(=O)C)(O2)C
• Canonical SMILES: COc1cc2oc(=O)ccc2cc1[C@H]1O[C@@H]([C@]2([C@@H]1O2)C)OC(=O)C
• InChI: InChI=1S/C17H16O7/c1-8(18)21-16-17(2)15(24-17)14(23-16)10-6-9-4-5-13(19)22-11(9)7-12(10)20-3/h4-7,14-16H,1-3H3/t14-,15-,16+,17-/m1/s1
• InChIKey: CONQHOKMRSEOCW-WCXIOVBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R,5R)-4-(7-methoxy-2-oxo-2H-chromen-6-yl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl acetate
• IUPAC Traditional name: (1R,2R,4R,5R)-4-(7-methoxy-2-oxochromen-6-yl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl acetate
• Synonyms: Acetyldihydromicromelin A

Database IDs

• CAS Number: 94285-22-0

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.648219
• LogD (pH = 7.4): 1.648219
• Log P: 1.648219
• Molar Refractivity: 80.5146 cm^3
• Polarizability: 31.910614 Å^3
• Polar Surface Area: 83.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.