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

• ChemBase ID: 147918
• Molecular Formular: C21H22O6
• Molecular Mass: 370.39578
• Monoisotopic Mass: 370.14163842
• SMILES: CO[C@@H]1[C@@H]2[C@H]([C@H]3[C@H](O1)COC(O3)c1ccccc1)O[C@H](O2)c1ccccc1
• Canonical SMILES: CO[C@H]1O[C@@H]2COC(O[C@H]2[C@H]2[C@@H]1O[C@@H](O2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H22O6/c1-22-21-18-17(26-20(27-18)14-10-6-3-7-11-14)16-15(24-21)12-23-19(25-16)13-8-4-2-5-9-13/h2-11,15-21H,12H2,1H3/t15-,16-,17+,18+,19?,20-,21+/m1/s1
• InChIKey: VGLOFWHLPMVSBF-MAIGPZGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,6S,7S,9R)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.0^2,^6]tridecane
• IUPAC Traditional name: (1R,2S,4R,6S,7S,9R)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.0^2,^6]tridecane
• Synonyms: Methyl exo-2,3:4,6-di-O-benzylidene-α-D-mannopyranoside; 甲基-外型-2,3:4,6-二-O-苯亚甲基-α-D-吡喃甘露糖苷

Database IDs

• CAS Number: 71484-87-2
• MDL Number: MFCD00192286
• PubChem SID: 162242099; 24864877
• PubChem CID: 16212559

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.0407457
• LogD (pH = 7.4): 4.0407457
• Log P: 4.0407457
• Molar Refractivity: 94.4418 cm^3
• Polarizability: 38.47107 Å^3
• Polar Surface Area: 55.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-184 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C21H22O6

DETAILS

Sigma Aldrich - 401749

Packaging
1 g in glass bottle