(2R,2'R,15'S)-5'-hydroxy-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-6',8'-dien-5-one

• ChemBase编号: 186964
• 分子式: C22H30O3
• 平均质量: 342.4718
• 单一同位素质量: 342.21949482
• SMILES: [C@@]12(C(=CC(CC2)O)C=CC2C1CC[C@@]1([C@@]3(OC(=O)CC3)CCC21)C)C
• Canonical SMILES: OC1CC[C@]2(C(=C1)C=CC1C2CC[C@]2(C1CC[C@]12CCC(=O)O1)C)C
• InChI: InChI=1S/C22H30O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,15-18,23H,5-12H2,1-2H3/t15?,16?,17?,18?,20-,21-,22+/m0/s1
• InChIKey: BFKPXLDFMBGVDL-IDSKFFGRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,2'R,15'S)-5'-hydroxy-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-6',8'-dien-5-one
• IUPAC传统名: (2R,2'R,15'S)-5'-hydroxy-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-6',8'-dien-5-one

登记号

• PubChem SID: 164242874
• PubChem CID: 16396705

理论计算性质

• Acid pKa: 17.593334
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1840603
• LogD (pH = 7.4): 3.1840603
• Log P: 3.1840603
• 摩尔折射率: 98.3802 cm^3
• 极化性: 38.50483 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 0
• 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