(1aS,2aR,5R,5aS,7aR)-5-hydroxy-2a,7a-dimethyl-5-(propan-2-yl)-decahydroazuleno[5,6-b]oxiren-6-yl 4-hydroxybenzoate

• ChemBase编号: 184537
• 分子式: C22H30O5
• 平均质量: 374.4706
• 单一同位素质量: 374.20932406
• SMILES: [C@@]12(O[C@H]1C[C@@]1([C@H]([C@@](CC1)(C(C)C)O)C(C2)OC(=O)c1ccc(cc1)O)C)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)OC1C[C@@]2(C)O[C@H]2C[C@@]2([C@@H]1[C@@](O)(CC2)C(C)C)C
• InChI: InChI=1S/C22H30O5/c1-13(2)22(25)10-9-20(3)12-17-21(4,27-17)11-16(18(20)22)26-19(24)14-5-7-15(23)8-6-14/h5-8,13,16-18,23,25H,9-12H2,1-4H3/t16?,17-,18+,20+,21+,22+/m0/s1
• InChIKey: NZRACXOBLXBSFK-ZNEGJSEISA-N

名称和登记号

名称

• IUPAC标准名: (1aS,2aR,5R,5aS,7aR)-5-hydroxy-2a,7a-dimethyl-5-(propan-2-yl)-decahydroazuleno[5,6-b]oxiren-6-yl 4-hydroxybenzoate
• IUPAC传统名: (1aS,2aR,5R,5aS,7aR)-5-hydroxy-5-isopropyl-2a,7a-dimethyl-hexahydro-1aH-azuleno[5,6-b]oxiren-6-yl 4-hydroxybenzoate

登记号

• PubChem SID: 164240447
• PubChem CID: 45490434

理论计算性质

• Acid pKa: 8.496504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.580218
• LogD (pH = 7.4): 3.5474358
• Log P: 3.5806527
• 摩尔折射率: 101.2935 cm^3
• 极化性: 40.270603 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds