(1S,2R,3aS,7aS)-2-[(1R,4aS,8aS)-2-formyl-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4,4,7a-trimethyl-octahydro-1H-indene-1-carboxylic acid

• ChemBase编号: 305579
• 分子式: C28H42O4
• 平均质量: 442.63068
• 单一同位素质量: 442.30830982
• SMILES: C1CC([C@H]2[C@](C1)([C@H](C(=CC2)C=O)C(=O)[C@H]1[C@@H]([C@@]2([C@@H](C1)C(CCC2)(C)C)C)C(=O)O)C)(C)C
• Canonical SMILES: O=CC1=CC[C@@H]2[C@]([C@H]1C(=O)[C@@H]1C[C@@H]3[C@]([C@H]1C(=O)O)(C)CCCC3(C)C)(C)CCCC2(C)C
• InChI: InChI=1S/C28H42O4/c1-25(2)11-7-13-27(5)19(25)10-9-17(16-29)21(27)23(30)18-15-20-26(3,4)12-8-14-28(20,6)22(18)24(31)32/h9,16,18-22H,7-8,10-15H2,1-6H3,(H,31,32)/t18-,19+,20+,21-,22-,27+,28+/m1/s1
• InChIKey: LGVFYJMNGPJDJD-FKKLQBERSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,3aS,7aS)-2-[(1R,4aS,8aS)-2-formyl-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4,4,7a-trimethyl-octahydro-1H-indene-1-carboxylic acid
• IUPAC传统名: (1S,2R,3aS,7aS)-2-[(1R,4aS,8aS)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carbonyl]-4,4,7a-trimethyl-hexahydro-1H-indene-1-carboxylic acid
• 别名: BBP02127

理论计算性质

• Acid pKa: 4.715027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9489317
• LogD (pH = 7.4): 3.1713002
• Log P: 5.799102
• 摩尔折射率: 126.4201 cm^3
• 极化性: 49.79657 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder