[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol

• ChemBase ID: 110444
• Molecular Formular: C12H20O6
• Molecular Mass: 260.2836
• Monoisotopic Mass: 260.12598836
• SMILES: CC1(C)O[C@H]2O[C@H](CO)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
• Canonical SMILES: OC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C12H20O6/c1-11(2)15-7-6(5-13)14-10-9(8(7)16-11)17-12(3,4)18-10/h6-10,13H,5H2,1-4H3/t6-,7+,8+,9-,10-/m1/s1
• InChIKey: POORJMIIHXHXAV-SOYHJAILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]methanol; [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-8-yl]methanol
• IUPAC Traditional name: [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]methanol; [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-8-yl]methanol
• Synonyms: Diacetone-D-galactose; 1,2:3,4-Di-O-isopropylidene-D-galactopyranose; 1,2:3,4-Di-O-isopropylidene-α-D-galactopyranose; 1,2,3,4-DI-O-ISOPROPYLIDENEGALACTOPYRANOSE; 二丙酮-D-半乳糖; 1,2:3,4-二-O-异亚丙基-D-吡喃半乳糖; 双丙酮半乳糖

Database IDs

• CAS Number: 4064-06-6
• EC Number: 223-771-7
• MDL Number: MFCD00063225
• Beilstein Number: 1345410
• PubChem SID: 24893392; 24863645; 162096016
• PubChem CID: 2723629

CALCULATED PROPERTIES

• Acid pKa: 14.582551
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.47231
• LogD (pH = 7.4): 0.47230998
• Log P: 0.47231
• Molar Refractivity: 60.3374 cm^3
• Polarizability: 24.877773 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117 °C/0.015 mmHg(lit.)
• Density: 1.143; 1.143 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.466(lit.)
• Optical Rotation: [α]20/D -59±1°, c = 3% in chloroform; [α]25/D -59°, c = 3 in chloroform

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C12H20O6
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05215045

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D126306

Packaging
5, 25 g in poly bottle

Sigma Aldrich - 38406

Other Notes
Chiral building block1,2,3