{6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl}methyl methyl carbonate

• ChemBase ID: 133620
• Molecular Formular: C10H16O7
• Molecular Mass: 248.22984
• Monoisotopic Mass: 248.08960285
• SMILES: CC1(OC2C(C(OC2O1)COC(=O)OC)O)C
• Canonical SMILES: COC(=O)OCC1OC2C(C1O)OC(O2)(C)C
• InChI: InChI=1S/C10H16O7/c1-10(2)16-7-6(11)5(15-8(7)17-10)4-14-9(12)13-3/h5-8,11H,4H2,1-3H3
• InChIKey: GGDOHLQEKFUTGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-hydroxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl}methyl methyl carbonate
• IUPAC Traditional name: {6-hydroxy-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl}methyl methyl carbonate
• Synonyms: 5-O-Carbomethoxy-1,2-O-isopropylidene-D-xylofuranose

Database IDs

• CAS Number: 5432-33-7
• MDL Number: MFCD00015881
• PubChem SID: 24892718; 162227897
• PubChem CID: 227046

CALCULATED PROPERTIES

• Acid pKa: 12.969069
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.46063688
• LogD (pH = 7.4): 0.46063572
• Log P: 0.46063688
• Molar Refractivity: 52.943 cm^3
• Polarizability: 22.113825 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 4
• 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: -20°C