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

• ChemBase ID: 304208
• Molecular Formular: C15H14O6
• Molecular Mass: 290.26806
• Monoisotopic Mass: 290.07903817
• SMILES: c1(c(cc2c(c1)ccc(=O)o2)OC)[C@@H]1[C@@H]2[C@]([C@@H](O1)O)(O2)C
• Canonical SMILES: COc1cc2oc(=O)ccc2cc1[C@H]1O[C@H]([C@]2([C@@H]1O2)C)O
• InChI: InChI=1S/C15H14O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-14,17H,1-2H3/t12-,13-,14-,15-/m1/s1
• InChIKey: MBQNFMDTXFFAJQ-KBUPBQIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,2R,4R,5R)-4-hydroxy-5-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 6-[(1R,2R,4R,5R)-4-hydroxy-5-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-7-methoxychromen-2-one
• Synonyms: Dihydromelin B; Dihydromicromelin B

Database IDs

• CAS Number: 94285-06-0

CALCULATED PROPERTIES

• Acid pKa: 11.161839
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2070926
• LogD (pH = 7.4): 1.2070186
• Log P: 1.2070936
• Molar Refractivity: 71.3631 cm^3
• Polarizability: 28.05558 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder