(3aS,4R,6S,7R,7aS)-6,7-dimethoxy-2,2-dimethyl-4-[(triphenylmethoxy)methyl]-hexahydro-[1,3]dioxolo[4,5-c]pyran

• ChemBase编号: 173840
• 分子式: C30H34O6
• 平均质量: 490.58736
• 单一同位素质量: 490.23553881
• SMILES: O1[C@@H]([C@H]([C@@H]2[C@H]([C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(O2)(C)C)OC)OC
• Canonical SMILES: CO[C@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]2[C@@H]([C@@H]1OC)OC(O2)(C)C
• InChI: InChI=1S/C30H34O6/c1-29(2)35-25-24(34-28(32-4)27(31-3)26(25)36-29)20-33-30(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24-28H,20H2,1-4H3/t24-,25+,26+,27-,28+/m1/s1
• InChIKey: VFTABCBBMAWCPB-JYIVOWJTSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4R,6S,7R,7aS)-6,7-dimethoxy-2,2-dimethyl-4-[(triphenylmethoxy)methyl]-hexahydro-[1,3]dioxolo[4,5-c]pyran
• IUPAC传统名: (3aS,4R,6S,7R,7aS)-6,7-dimethoxy-2,2-dimethyl-4-[(triphenylmethoxy)methyl]-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
• 别名: Methyl 2-O-Methyl-3,4-O-(1-methylethylidene)-α-D-galactopyranoside; Methyl 3,4-O-Isopropylidene-2-O-methyl-6-O-trityl-α-D-galactopyranoside

登记号

• CAS号: 69182-49-6
• PubChem SID: 164229750
• PubChem CID: 71750397

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.8562202
• LogD (pH = 7.4): 5.8562202
• Log P: 5.8562202
• 摩尔折射率: 137.4342 cm^3
• 极化性: 54.291775 Å^3
• 极化表面积: 55.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-White Solid