6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol

• ChemBase ID: 295286
• Molecular Formular: C14H18O6
• Molecular Mass: 282.28912
• Monoisotopic Mass: 282.1103383
• SMILES: COC1C(C(C2C(O1)COC(O2)c1ccccc1)O)O
• Canonical SMILES: COC1OC2COC(OC2C(C1O)O)c1ccccc1
• InChI: InChI=1S/C14H18O6/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3
• InChIKey: VVSWDMJYIDBTMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
• IUPAC Traditional name: 6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
• Synonyms: (+)-(4,6-O-Benzylidene)methyl-alpha-D-glucopyranoside; Methyl 4,6-O-benzylidene-alpha-D-glucopyranoside; 甲基4,6-O-苯亚甲基-α-D-吡喃葡萄糖苷

Database IDs

• CAS Number: 3162-96-7
• EC Number: 221-615-2
• MDL Number: MFCD00006819
• Beilstein Number: 1291458
• PubChem SID: 180680817
• PubChem CID: 102946

CALCULATED PROPERTIES

• Acid pKa: 12.276533
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.87566644
• LogD (pH = 7.4): 0.8756608
• Log P: 0.87566656
• Molar Refractivity: 67.5582 cm^3
• Polarizability: 27.693336 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-166°C
• Optical Rotation: +110 (c=2 in chloroform)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%