(4aR,6R,7R,8R,8aR)-6-hydroxy-8-(3-hydroxy-3-methylpent-4-en-1-yl)-4,4a,7,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one

• ChemBase编号: 194648
• 分子式: C20H32O3
• 平均质量: 320.46628
• 单一同位素质量: 320.23514488
• SMILES: [C@]12([C@@H]([C@]([C@H]([C@@H](C2)O)C)(CCC(C=C)(O)C)C)CC(=O)C=C1C)C
• Canonical SMILES: C=CC(CC[C@@]1(C)[C@@H](C)[C@H](O)C[C@@]2([C@@H]1CC(=O)C=C2C)C)(O)C
• InChI: InChI=1S/C20H32O3/c1-7-18(4,23)8-9-19(5)14(3)16(22)12-20(6)13(2)10-15(21)11-17(19)20/h7,10,14,16-17,22-23H,1,8-9,11-12H2,2-6H3/t14-,16+,17+,18?,19-,20-/m0/s1
• InChIKey: JPZIPCONPIVLJB-DNXVAOFBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,7R,8R,8aR)-6-hydroxy-8-(3-hydroxy-3-methylpent-4-en-1-yl)-4,4a,7,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one
• IUPAC传统名: (4aR,6R,7R,8R,8aR)-6-hydroxy-8-(3-hydroxy-3-methylpent-4-en-1-yl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

登记号

• PubChem SID: 164250558
• PubChem CID: 16398354

理论计算性质

• Acid pKa: 18.200533
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1182485
• LogD (pH = 7.4): 3.1182485
• Log P: 3.1182485
• 摩尔折射率: 94.3614 cm^3
• 极化性: 36.936787 Å^3
• 极化表面积: 57.53 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