(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol

• ChemBase ID: 151005
• Molecular Formular: C9H14O5
• Molecular Mass: 202.20446
• Monoisotopic Mass: 202.08412355
• SMILES: CC1(O[C@H]2[C@@H]([C@H]3CO[C@@H]([C@H]2O1)O3)O)C
• Canonical SMILES: O[C@@H]1[C@H]2CO[C@H](O2)[C@@H]2[C@H]1OC(O2)(C)C
• InChI: InChI=1S/C9H14O5/c1-9(2)13-6-5(10)4-3-11-8(12-4)7(6)14-9/h4-8,10H,3H2,1-2H3/t4-,5-,6+,7+,8-/m1/s1
• InChIKey: VEESJHGZLRXGHP-QQGCVABSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-ol
• IUPAC Traditional name: (1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-ol
• Synonyms: 1,6-Anhydro-2,3-O-isopropylidene-β-D-mannopyranose; 1,6-脱水-2,3-O-异亚丙基-β-D-吡喃甘露糖

Database IDs

• CAS Number: 14440-51-8
• MDL Number: MFCD00269909
• PubChem SID: 24878536; 162245164
• PubChem CID: 10998061

CALCULATED PROPERTIES

• Acid pKa: 13.040293
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.068411045
• LogD (pH = 7.4): -0.06841202
• Log P: -0.06841103
• Molar Refractivity: 44.6203 cm^3
• Polarizability: 18.670086 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-130 °C(lit.)

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C9H14O5

DETAILS

Sigma Aldrich - 541427

Packaging
1 g in glass bottle