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

• ChemBase ID: 137769
• Molecular Formular: C13H22O6
• Molecular Mass: 274.31018
• Monoisotopic Mass: 274.14163842
• SMILES: CC1(O[C@@H]2[C@H]([C@@H]([C@@H]3[C@H]([C@@H]2O1)OC(O3)(C)C)OC)O)C
• Canonical SMILES: CO[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/C13H22O6/c1-12(2)16-8-6(14)7(15-5)9-11(10(8)18-12)19-13(3,4)17-9/h6-11,14H,1-5H3/t6-,7-,8+,9+,10+,11+/m0/s1
• InChIKey: IPNUFAHKROGNMZ-HGQQYVGVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57819-56-4
• MDL Number: MFCD00272689
• PubChem SID: 162232030; 24877881
• PubChem CID: 16216949

CALCULATED PROPERTIES

• Acid pKa: 13.037304
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.26596606
• LogD (pH = 7.4): 0.26596507
• Log P: 0.2659661
• Molar Refractivity: 64.9402 cm^3
• Polarizability: 26.698511 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108 °C(lit.)
• Optical Rotation: [α]20/D -42.5°, c = 2 in chloroform

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): C13H22O6

DETAILS

Sigma Aldrich - 532347

Packaging
1 g in glass bottle