(2R,3S,4R)-3,4-dimethoxy-2-(methoxymethyl)-3,4-dihydro-2H-pyran

• ChemBase ID: 301593
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: [C@H]1(C=CO[C@@H]([C@H]1OC)COC)OC
• Canonical SMILES: COC[C@H]1OC=C[C@H]([C@@H]1OC)OC
• InChI: InChI=1S/C9H16O4/c1-10-6-8-9(12-3)7(11-2)4-5-13-8/h4-5,7-9H,6H2,1-3H3/t7-,8-,9+/m1/s1
• InChIKey: PZJPNKKRMNFDQJ-HLTSFMKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R)-3,4-dimethoxy-2-(methoxymethyl)-3,4-dihydro-2H-pyran
• IUPAC Traditional name: (2R,3S,4R)-3,4-dimethoxy-2-(methoxymethyl)-3,4-dihydro-2H-pyran
• Synonyms: 3,4,6-Tri-O-methyl-D-glucal

Database IDs

• CAS Number: 16740-98-0
• MDL Number: MFCD22989010

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29203942
• LogD (pH = 7.4): 0.29203942
• Log P: 0.29203942
• Molar Refractivity: 48.0327 cm^3
• Polarizability: 19.149866 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%