(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.0^{2,6}]undecan-7-ol

• ChemBase ID: 89339
• Molecular Formular: C9H14O5
• Molecular Mass: 202.20446
• Monoisotopic Mass: 202.08412355
• SMILES: CC1(C)O[C@H]2[C@H]3CO[C@H](O3)[C@H](O)[C@H]2O1
• Canonical SMILES: O[C@H]1[C@@H]2OC[C@@H](O2)[C@H]2[C@@H]1OC(O2)(C)C
• InChI: InChI=1S/C9H14O5/c1-9(2)13-6-4-3-11-8(12-4)5(10)7(6)14-9/h4-8,10H,3H2,1-2H3/t4-,5-,6+,7-,8-/m1/s1
• InChIKey: IQSQTOWMVAKJTC-JAJWTYFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.0^{2,6}]undecan-7-ol
• IUPAC Traditional name: (1R,2S,6R,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.0^{2,6}]undecan-7-ol
• Synonyms: 1,6-Anhydro-3,4-O-isopropylidene-beta-D-galactopyranose 99%

Database IDs

• CAS Number: 52579-97-2
• MDL Number: MFCD00269908
• PubChem SID: 162076219
• PubChem CID: 10465447

CALCULATED PROPERTIES

• Acid pKa: 12.357448
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06841109
• LogD (pH = 7.4): -0.06841581
• 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