(14R,15S)-14-(ethynyloxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol

• ChemBase编号: 182696
• 分子式: C20H24O3
• 平均质量: 312.40276
• 单一同位素质量: 312.17254463
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(cc4)O)CC2)CC[C@]1(OC#C)O)C
• Canonical SMILES: C#CO[C@]1(O)CCC2[C@]1(C)CCC1C2CCc2c1ccc(c2)O
• InChI: InChI=1S/C20H24O3/c1-3-23-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16?,17?,18?,19-,20+/m0/s1
• InChIKey: PBNYSFWSJABVTO-FLFGOLRNSA-N

名称和登记号

名称

• IUPAC标准名: (14R,15S)-14-(ethynyloxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-5,14-diol
• IUPAC传统名: (14R,15S)-14-(ethynyloxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-5,14-diol

登记号

• PubChem SID: 164238606
• PubChem CID: 16395514

理论计算性质

• Acid pKa: 10.27993
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4794927
• LogD (pH = 7.4): 4.478929
• Log P: 4.4795
• 摩尔折射率: 87.5199 cm^3
• 极化性: 34.584053 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds