(6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,5,6,7,8,8a-octahydroazulen-6-yl acetate

• ChemBase编号: 204426
• 分子式: C16H24O2
• 平均质量: 248.36056
• 单一同位素质量: 248.17763001
• SMILES: C12=C(CC[C@H]1C(=C)C[C@H](C(C2)(C)C)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@@H]1CC(=C)[C@H]2C(=C(CC2)C)CC1(C)C
• InChI: InChI=1S/C16H24O2/c1-10-6-7-13-11(2)8-15(18-12(3)17)16(4,5)9-14(10)13/h13,15H,2,6-9H2,1,3-5H3/t13-,15+/m0/s1
• InChIKey: ICFQSSWKBLUBEC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (6R,8aS)-3,5,5-trimethyl-8-methylidene-1,2,4,5,6,7,8,8a-octahydroazulen-6-yl acetate
• IUPAC传统名: (3aS,6R)-1,7,7-trimethyl-4-methylidene-2,3,3a,5,6,8-hexahydroazulen-6-yl acetate

登记号

• PubChem SID: 164260336
• PubChem CID: 928724

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2413971
• LogD (pH = 7.4): 3.2413971
• Log P: 3.2413971
• 摩尔折射率: 73.2518 cm^3
• 极化性: 29.028383 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds