(1R,4S,4aR,8aR)-4a-hydroxy-1-methyl-6-methylidene-4-(propan-2-yl)-decahydronaphthalen-1-yl acetate

• ChemBase编号: 305349
• 分子式: C17H28O3
• 平均质量: 280.40242
• 单一同位素质量: 280.20384476
• SMILES: C1C(=C)C[C@@]2([C@@H](C1)[C@](CC[C@H]2C(C)C)(C)OC(=O)C)O
• Canonical SMILES: C=C1CC[C@@H]2[C@](C1)(O)[C@@H](CC[C@@]2(C)OC(=O)C)C(C)C
• InChI: InChI=1S/C17H28O3/c1-11(2)14-8-9-16(5,20-13(4)18)15-7-6-12(3)10-17(14,15)19/h11,14-15,19H,3,6-10H2,1-2,4-5H3/t14-,15-,16+,17+/m0/s1
• InChIKey: VFQTZHSGAKUHKS-MWDXBVQZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S,4aR,8aR)-4a-hydroxy-1-methyl-6-methylidene-4-(propan-2-yl)-decahydronaphthalen-1-yl acetate
• IUPAC传统名: (1R,4S,4aR,8aR)-4a-hydroxy-4-isopropyl-1-methyl-6-methylidene-hexahydro-2H-naphthalen-1-yl acetate
• 别名: NPD-N; 10-O-Acetylisocalamendiol

登记号

• CAS号: N

理论计算性质

• Acid pKa: 14.174646
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8420823
• LogD (pH = 7.4): 2.8420823
• Log P: 2.8420823
• 摩尔折射率: 79.0158 cm^3
• 极化性: 31.723707 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Cryst.