4-[(2S,5S,10R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-11,13-dien-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 205401
• 分子式: C23H30O3
• 平均质量: 354.4825
• 单一同位素质量: 354.21949482
• SMILES: [C@@]12(C(=CC=C1C1=CC(=O)OC1)[C@H]1C([C@@]3(C(CC1)C[C@H](CC3)O)C)CC2)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(C1)CC[C@@H]1C2CC[C@]2(C1=CC=C2C1=CC(=O)OC1)C)C
• InChI: InChI=1S/C23H30O3/c1-22-9-7-16(24)12-15(22)3-4-17-19-6-5-18(14-11-21(25)26-13-14)23(19,2)10-8-20(17)22/h5-6,11,15-17,20,24H,3-4,7-10,12-13H2,1-2H3/t15?,16-,17-,20?,22-,23+/m0/s1
• InChIKey: CJAOKHQEBDVGKO-FOOJFNMHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,5S,10R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-11,13-dien-14-yl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 4-[(2S,5S,10R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-11,13-dien-14-yl]-5H-furan-2-one

登记号

• PubChem SID: 164261311
• PubChem CID: 16401363

理论计算性质

• Acid pKa: 7.234026
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3296115
• LogD (pH = 7.4): 2.9463737
• Log P: 3.3375416
• 摩尔折射率: 103.8895 cm^3
• 极化性: 40.10632 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds