(2S,7S,8R)-4,4,11,11-tetramethyl-3,5,10,12,13-pentaoxatricyclo[6.4.1.02,6]tridecan-7-ol

• ChemBase ID: 167761
• Molecular Formular: C12H20O6
• Molecular Mass: 260.2836
• Monoisotopic Mass: 260.12598836
• SMILES: [C@H]12[C@@H](C3[C@@H](C(O1)OC(OC2)(C)C)OC(O3)(C)C)O
• Canonical SMILES: O[C@H]1[C@@H]2COC(OC(O2)[C@@H]2C1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C12H20O6/c1-11(2)14-5-6-7(13)8-9(10(15-6)18-11)17-12(3,4)16-8/h6-10,13H,5H2,1-4H3/t6-,7+,8?,9+,10?/m1/s1
• InChIKey: WBYNENBIHRFXQE-CEEKAETPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7S,8R)-4,4,11,11-tetramethyl-3,5,10,12,13-pentaoxatricyclo[6.4.1.0^2,^6]tridecan-7-ol
• IUPAC Traditional name: (2S,7S,8R)-4,4,11,11-tetramethyl-3,5,10,12,13-pentaoxatricyclo[6.4.1.0^2,^6]tridecan-7-ol
• Synonyms: 1,6,2,3-Di(isopropylidene) β-D-Mannose

Database IDs

• PubChem SID: 162261894
• PubChem CID: 71316215

CALCULATED PROPERTIES

• Acid pKa: 13.040275
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.47231
• LogD (pH = 7.4): 0.47230902
• Log P: 0.47231
• Molar Refractivity: 60.3374 cm^3
• Polarizability: 24.877773 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D459050

Protected β-D-Mannose.