6-(hydroxymethyl)-4-methoxy-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-ol

• ChemBase ID: 133258
• Molecular Formular: C10H18O6
• Molecular Mass: 234.24632
• Monoisotopic Mass: 234.1103383
• SMILES: CC1(OC2C(C(OC(C2O1)OC)CO)O)C
• Canonical SMILES: COC1OC(CO)C(C2C1OC(O2)(C)C)O
• InChI: InChI=1S/C10H18O6/c1-10(2)15-7-6(12)5(4-11)14-9(13-3)8(7)16-10/h5-9,11-12H,4H2,1-3H3
• InChIKey: NBCSDARMWTYPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(hydroxymethyl)-4-methoxy-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
• IUPAC Traditional name: 6-(hydroxymethyl)-4-methoxy-2,2-dimethyl-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
• Synonyms: Methyl 2,3-O-isopropylidene-α-D-mannopyranoside

Database IDs

• CAS Number: 63167-69-1
• MDL Number: MFCD00055878
• PubChem SID: 24897332; 162227535
• PubChem CID: 5076194

CALCULATED PROPERTIES

• Acid pKa: 13.028674
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5869881
• LogD (pH = 7.4): -0.5869891
• Log P: -0.5869881
• Molar Refractivity: 52.8816 cm^3
• Polarizability: 21.878334 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~98%