(3R,3aS,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate

• ChemBase编号: 192535
• 分子式: C22H30O4
• 平均质量: 358.4712
• 单一同位素质量: 358.21440944
• SMILES: [C@@H]12[C@@](CC[C@@]2(CC=C(CC1OC(=O)c1ccc(cc1)O)C)C)(C(C)C)O
• Canonical SMILES: CC1=CC[C@@]2([C@@H](C(C1)OC(=O)c1ccc(cc1)O)[C@](CC2)(O)C(C)C)C
• InChI: InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18?,19-,21+,22-/m1/s1
• InChIKey: CYSHNJQMYORNJI-LMSKBGPXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3aS,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate
• IUPAC传统名: (3R,3aS,8aR)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl 4-hydroxybenzoate

登记号

• PubChem SID: 164248445
• PubChem CID: 16397864

理论计算性质

• Acid pKa: 8.496323
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5537934
• LogD (pH = 7.4): 4.520998
• Log P: 4.5542283
• 摩尔折射率: 102.5766 cm^3
• 极化性: 40.05223 Å^3
• 极化表面积: 66.76 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

• 简要说明: Racemic
• 分类: Genuine Natural Compounds