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

• ChemBase编号: 305192
• 分子式: C16H28O2
• 平均质量: 252.39232
• 单一同位素质量: 252.20893014
• SMILES: C1C(=C)C[C@@]2([C@@H](C1)[C@](CC[C@H]2C(C)C)(C)OC)O
• Canonical SMILES: CO[C@]1(C)CC[C@H]([C@]2([C@H]1CCC(=C)C2)O)C(C)C
• InChI: InChI=1S/C16H28O2/c1-11(2)13-8-9-15(4,18-5)14-7-6-12(3)10-16(13,14)17/h11,13-14,17H,3,6-10H2,1-2,4-5H3/t13-,14-,15+,16+/m0/s1
• InChIKey: WRZGHJTWHKBKJG-CAOSSQGBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S,4aR,8aR)-1-methoxy-1-methyl-6-methylidene-4-(propan-2-yl)-decahydronaphthalen-4a-ol
• IUPAC传统名: (1R,4S,4aR,8aR)-4-isopropyl-1-methoxy-1-methyl-6-methylidene-hexahydro-2H-naphthalen-4a-ol
• 别名: 10-O-Methylisocalamendiol; BBP01622

理论计算性质

• Acid pKa: 14.1757765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0440834
• LogD (pH = 7.4): 3.0440834
• Log P: 3.0440834
• 摩尔折射率: 74.6155 cm^3
• 极化性: 29.815668 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil