3-[(1R)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-hydroxyethyl]-2,5-dihydrofuran-2-one

• ChemBase编号: 304837
• 分子式: C20H30O3
• 平均质量: 318.4504
• 单一同位素质量: 318.21949482
• SMILES: C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)C[C@H](C1=CCOC1=O)O)C)(C)C
• Canonical SMILES: C=C1CC[C@@H]2[C@]([C@H]1C[C@H](C1=CCOC1=O)O)(C)CCCC2(C)C
• InChI: InChI=1S/C20H30O3/c1-13-6-7-17-19(2,3)9-5-10-20(17,4)15(13)12-16(21)14-8-11-23-18(14)22/h8,15-17,21H,1,5-7,9-12H2,2-4H3/t15-,16+,17-,20+/m0/s1
• InChIKey: NNNUJNWMFLYQTF-PFRQMTDMSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-hydroxyethyl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 3-[(1R)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-5H-furan-2-one
• 别名: 12-Hydroxy-8(17),13-labdadien-16,15-olide

登记号

• CAS号: 958885-86-4

理论计算性质

• Acid pKa: 14.190822
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0179963
• LogD (pH = 7.4): 4.0179963
• Log P: 4.0179963
• 摩尔折射率: 91.7943 cm^3
• 极化性: 36.279427 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder