[(3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 104343
• 分子式: C16H22O7S
• 平均质量: 358.40668
• 单一同位素质量: 358.10862404
• SMILES: CC1(C)O[C@@H]2[C@H](O[C@@H](OC)[C@@H]2O1)COS(=O)(=O)c1ccc(C)cc1
• Canonical SMILES: CO[C@@H]1O[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)COS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H22O7S/c1-10-5-7-11(8-6-10)24(17,18)20-9-12-13-14(15(19-4)21-12)23-16(2,3)22-13/h5-8,12-15H,9H2,1-4H3/t12-,13-,14-,15-/m1/s1
• InChIKey: IAPMZKRZMYQZSW-KBUPBQIOSA-N

名称和登记号

名称

• IUPAC标准名: [(3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: [(3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
• 别名: Methyl 2,3-O-Isopropylidene-5-O-tosyl-β-D-ribofuranoside; Methyl 2,3-O-(1-Methylethylidene)-β-D-ribofuranoside 5-(4-Methylbenzenesulfonate); NSC 85192; Methyl 2,3-O-Isopropylidene-5-O-p-tolylsulfonyl-β-D-ribofuranoside; Methyl 2,3-O-isopropylidene-5-O-(p-tolylsulfonyl)-β-D-ribofuranoside; METHYL 2,3-O-ISOPROPYLIDENE-5-O-(p-TOLYLSULFONYL)-β-D-RIBOFURANOSIDE

登记号

• CAS号: 4137-56-8
• MDL号: MFCD00038411
• PubChem SID: 24896749; 162091067
• PubChem CID: 11013769

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6074586
• LogD (pH = 7.4): 2.6074586
• Log P: 2.6074586
• 摩尔折射率: 84.8618 cm^3
• 极化性: 34.925518 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 83-84°C

安全信息

• 保存条件: Refrigerator
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (TLC)

详细说明

MP Biomedicals - 02155589

Crystalline