(15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl acetate

• ChemBase编号: 186339
• 分子式: C21H28O3
• 平均质量: 328.44522
• 单一同位素质量: 328.20384476
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(cc4)OC)CC2)CCC1OC(=O)C)C
• Canonical SMILES: COc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC2OC(=O)C)C
• InChI: InChI=1S/C21H28O3/c1-13(22)24-20-9-8-19-18-6-4-14-12-15(23-3)5-7-16(14)17(18)10-11-21(19,20)2/h5,7,12,17-20H,4,6,8-11H2,1-3H3/t17?,18?,19?,20?,21-/m0/s1
• InChIKey: FMNPCVNWRFPDCA-ALAWOQLPSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl acetate
• IUPAC传统名: (15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl acetate

登记号

• PubChem SID: 164242249
• PubChem CID: 16396556

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.332521
• LogD (pH = 7.4): 4.332521
• Log P: 4.332521
• 摩尔折射率: 93.5385 cm^3
• 极化性: 37.048374 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds