(1S,2S,6S,7R,8R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane-7,8-diol

• ChemBase ID: 138089
• Molecular Formular: C12H20O6
• Molecular Mass: 260.2836
• Monoisotopic Mass: 260.12598836
• SMILES: CC1(O[C@H]2[C@@H]([C@H]([C@H]3[C@@H]([C@H]2O1)OC(O3)(C)C)O)O)C
• Canonical SMILES: O[C@H]1[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]([C@@H]1O)OC(O2)(C)C)(C)C
• InChI: InChI=1S/C12H20O6/c1-11(2)15-7-5(13)6(14)8-10(9(7)17-11)18-12(3,4)16-8/h5-10,13-14H,1-4H3/t5-,6-,7+,8+,9+,10+/m1/s1
• InChIKey: ZQZGHZYIHMUHSI-GWRHWDGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,6S,7R,8R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.0^2,^6]dodecane-7,8-diol
• IUPAC Traditional name: (1S,2S,6S,7R,8R,9S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.0^2,^6]dodecane-7,8-diol
• Synonyms: 1,2:5,6-Bis-O-(1-methylethylidene)-1L-chiro-inositol; 1,2:5,6-Di-O-isopropylidene-L-chiro-inositol; 1,2:5,6-双-O-(1-甲基亚乙基)-1L-手性肌醇; 1,2:5,6-二-O-异亚丙基-L-手性肌醇

Database IDs

• CAS Number: 65556-81-2
• MDL Number: MFCD02683439
• PubChem SID: 162232347; 24877871
• PubChem CID: 16216945

CALCULATED PROPERTIES

• Acid pKa: 12.745202
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.37716046
• LogD (pH = 7.4): -0.37716237
• Log P: -0.37716043
• Molar Refractivity: 60.189 cm^3
• Polarizability: 24.810371 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-156 °C(lit.)
• Optical Rotation: [α]20/D -4°, c = 1.2 in ethanol

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H20O6