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

• ChemBase编号: 184102
• 分子式: C23H28O3
• 平均质量: 352.46662
• 单一同位素质量: 352.20384476
• SMILES: [C@]12([C@@](C#C)(OC(=O)C)CCC1C1C(c3c(CC1)cc(cc3)OC)CC2)C
• Canonical SMILES: COc1ccc2c(c1)CCC1C2CC[C@]2(C1CC[C@]2(C#C)OC(=O)C)C
• InChI: InChI=1S/C23H28O3/c1-5-23(26-15(2)24)13-11-21-20-8-6-16-14-17(25-4)7-9-18(16)19(20)10-12-22(21,23)3/h1,7,9,14,19-21H,6,8,10-13H2,2-4H3/t19?,20?,21?,22-,23-/m0/s1
• InChIKey: VUOXWYSHLSLTID-WBLOSPSNSA-N

名称和登记号

名称

• IUPAC标准名: (14R,15S)-14-ethynyl-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: (14R,15S)-14-ethynyl-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: 164240012
• PubChem CID: 16395886

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4843726
• LogD (pH = 7.4): 4.4843726
• Log P: 4.4843726
• 摩尔折射率: 101.0083 cm^3
• 极化性: 39.6349 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