(1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

• ChemBase编号: 209585
• 分子式: C25H36O4
• 平均质量: 400.55094
• 单一同位素质量: 400.26135963
• SMILES: [C@@]12([C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(=CC(=O)CC5)CC4)C)CC3)C[C@H]1OC(O2)(C)C)C)C(=O)CC
• Canonical SMILES: CCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CCC1=CC(=O)CC[C@]21C)(C)C
• InChI: InChI=1S/C25H36O4/c1-6-20(27)25-21(28-22(2,3)29-25)14-19-17-8-7-15-13-16(26)9-11-23(15,4)18(17)10-12-24(19,25)5/h13,17-19,21H,6-12,14H2,1-5H3/t17-,18+,19+,21-,23+,24+,25-/m1/s1
• InChIKey: QMWIFRGRMGOLIY-JAWGUTFFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-17-en-16-one
• IUPAC传统名: (1R,2S,4R,8S,9S,12S,13R)-6,6,9,13-tetramethyl-8-propanoyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icos-17-en-16-one

登记号

• PubChem SID: 164265495
• PubChem CID: 11876384

理论计算性质

• Acid pKa: 18.206247
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.729236
• LogD (pH = 7.4): 4.729236
• Log P: 4.729236
• 摩尔折射率: 112.3007 cm^3
• 极化性: 44.419025 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 2
• 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