4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^{2,6}]undecan-7-ol

• ChemBase ID: 89341
• Molecular Formular: C9H14O5
• Molecular Mass: 202.20446
• Monoisotopic Mass: 202.08412355
• SMILES: CC1(OC2C(C3COC(C2O1)O3)O)C
• Canonical SMILES: OC1C2COC(O2)C2C1OC(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
• InChIKey: VEESJHGZLRXGHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^{2,6}]undecan-7-ol
• IUPAC Traditional name: 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-beta-D-mannopyranose

Database IDs

• CAS Number: 14440-51-8
• MDL Number: MFCD00269909
• PubChem SID: 162076221
• PubChem CID: 540258

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: 161-162°C