(1R,2S,6S,7S,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one

• ChemBase ID: 173447
• Molecular Formular: C11H16O7
• Molecular Mass: 260.24054
• Monoisotopic Mass: 260.08960285
• SMILES: O1[C@@H]([C@@H]2[C@H]([C@H]3[C@H]1COC(O3)(C)C)OC(=O)O2)OC
• Canonical SMILES: CO[C@H]1O[C@@H]2COC(O[C@H]2[C@H]2[C@@H]1OC(=O)O2)(C)C
• InChI: InChI=1S/C11H16O7/c1-11(2)14-4-5-6(18-11)7-8(9(13-3)15-5)17-10(12)16-7/h5-9H,4H2,1-3H3/t5-,6-,7+,8+,9+/m1/s1
• InChIKey: RZNBQFHZQVYTGA-DFTQBPQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6S,7S,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.0^2,^6]tridecan-4-one
• IUPAC Traditional name: (1R,2S,6S,7S,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.0^2,^6]tridecan-4-one
• Synonyms: Methyl 4,6-O-(1-Methylethylidene)-α-D-mannopyranoside Cyclic Carbonate; Methyl 2,3-O-Carbonyl-4,6-O-isopropylidene-α-D-mannopyranoside

Database IDs

• CAS Number: 74948-73-5
• PubChem SID: 164229357
• PubChem CID: 71750252

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9920055
• LogD (pH = 7.4): 0.9920055
• Log P: 0.9920055
• Molar Refractivity: 55.3954 cm^3
• Polarizability: 23.293018 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Crystalline Solid

DETAILS

Toronto Research Chemicals - M294450

Used for the synthesis of α-mannosides.