(2S,2'R,10'R,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-3',6'-dien-5'-one

• ChemBase编号: 119286
• 分子式: C21H28O3
• 平均质量: 328.44522
• 单一同位素质量: 328.20384476
• SMILES: [C@@]12(C(=CC(=O)C=C2)CC[C@@H]2C1CC[C@]1(C2CCC21OCCO2)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CCC12OCCO1)C)C
• InChI: InChI=1S/C21H28O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h5,8,13,16-18H,3-4,6-7,9-12H2,1-2H3/t16-,17?,18?,19+,20+/m1/s1
• InChIKey: AOYBIWCQSGSYJF-ZCOZCJCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,2'R,10'R,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-3',6'-dien-5'-one; (2'R,10'R,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-3',6'-dien-5'-one
• IUPAC传统名: (2S,2'R,10'R,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-3',6'-dien-5'-one; (2'R,10'R,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-3',6'-dien-5'-one
• 别名: (8R,10R,13S)-10,13-dimethyl-7,8,9,10,11,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-17,2'-[1,3]dioxolan]-3(6H)-one

登记号

• PubChem SID: 162107476
• PubChem CID: 16394517

理论计算性质

• Acid pKa: 18.862307
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0595894
• LogD (pH = 7.4): 4.0595894
• Log P: 4.0595894
• 摩尔折射率: 94.6342 cm^3
• 极化性: 36.735878 Å^3
• 极化表面积: 35.53 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