(1S,4R,9S)-11-hydroxy-5,5-dimethyl-13-(propan-2-yl)-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one

• ChemBase编号: 128790
• 分子式: C20H28O3
• 平均质量: 316.43452
• 单一同位素质量: 316.20384476
• SMILES: CC(C)C1=C[C@@]23CC[C@@H]4C(CCC[C@]4(C2=C(C1=O)O)CO3)(C)C
• Canonical SMILES: OC1=C2[C@@]3(C=C(C1=O)C(C)C)CC[C@H]1[C@]2(CCCC1(C)C)CO3
• InChI: InChI=1S/C20H28O3/c1-12(2)13-10-20-9-6-14-18(3,4)7-5-8-19(14,11-23-20)17(20)16(22)15(13)21/h10,12,14,22H,5-9,11H2,1-4H3/t14-,19+,20+/m1/s1
• InChIKey: UXYAZXBEJDOGCG-UAOJZALGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R,9S)-11-hydroxy-5,5-dimethyl-13-(propan-2-yl)-15-oxatetracyclo[7.5.2.0^1,^1^0.0^4,^9]hexadeca-10,13-dien-12-one
• IUPAC传统名: (1S,4R,9S)-11-hydroxy-13-isopropyl-5,5-dimethyl-15-oxatetracyclo[7.5.2.0^1,^1^0.0^4,^9]hexadeca-10,13-dien-12-one
• 别名: Pachyphyllone

登记号

• PubChem SID: 162223094
• PubChem CID: 44566415; 71308252
• CHEMBL: 491878
• 维基百科标题: Pachyphyllone

理论计算性质

• Acid pKa: 9.284022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8121452
• LogD (pH = 7.4): 3.8065827
• Log P: 3.8122168
• 摩尔折射率: 91.773 cm^3
• 极化性: 35.550083 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true