(2R,2'R,5'S,10'R,15'S)-5'-hydroxy-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-en-5-one

• ChemBase编号: 206029
• 分子式: C22H32O3
• 平均质量: 344.48768
• 单一同位素质量: 344.23514488
• SMILES: [C@]12([C@@]3(OC(=O)CC3)CCC1[C@H]1C([C@@]3(C(=C[C@H](CC3)O)CC1)C)CC2)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CC[C@]12CCC(=O)O1)C)C
• InChI: InChI=1S/C22H32O3/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/h13,15-18,23H,3-12H2,1-2H3/t15-,16+,17?,18?,20-,21-,22+/m0/s1
• InChIKey: UITNBJRZYAEYLY-AYKJRTKHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,2'R,5'S,10'R,15'S)-5'-hydroxy-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-5-one
• IUPAC传统名: (2R,2'R,5'S,10'R,15'S)-5'-hydroxy-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-5-one

登记号

• PubChem SID: 164261939
• PubChem CID: 16401504

理论计算性质

• Acid pKa: 17.504416
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.545982
• LogD (pH = 7.4): 3.545982
• Log P: 3.545982
• 摩尔折射率: 97.2636 cm^3
• 极化性: 38.746178 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