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

• ChemBase ID: 142776
• Molecular Formular: C12H18O6
• Molecular Mass: 258.26772
• Monoisotopic Mass: 258.1103383
• SMILES: CC1(O[C@H]2[C@H](O[C@H]3[C@@H]([C@H]2O1)OC(O3)(C)C)C=O)C
• Canonical SMILES: O=C[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C12H18O6/c1-11(2)15-7-6(5-13)14-10-9(8(7)16-11)17-12(3,4)18-10/h5-10H,1-4H3/t6-,7+,8+,9-,10-/m1/s1
• InChIKey: LWBFEDVQAXNLQJ-SOYHJAILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carbaldehyde
• IUPAC Traditional name: (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecane-8-carbaldehyde
• Synonyms: 1,2:3,4-Di-O-isopropylidene-α-D-galacto-hexadialdo-1,5-pyranose

Database IDs

• CAS Number: 4933-77-1
• MDL Number: MFCD15144820
• Beilstein Number: 1319105
• PubChem SID: 162237002
• PubChem CID: 10879754

CALCULATED PROPERTIES

• Acid pKa: 11.936399
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6339681
• LogD (pH = 7.4): 0.63395566
• Log P: 0.6339683
• Molar Refractivity: 59.2794 cm^3
• Polarizability: 24.3432 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -76.0±3.0°, c = 0.1 in chloroform

Safety Information

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

Product Information

• Purity: ≥90% (GC)
• Empirical Formula (Hill Notation): C12H18O6

DETAILS

Sigma Aldrich - 712167

Packaging
1 g in glass bottle