methyl (1S,4aR,5S)-1,4a-dimethyl-5-(2-{2-[(4-methylbenzoyloxy)methyl]furan-3-yl}ethyl)-6-methylidene-decahydronaphthalene-1-carboxylate

• ChemBase编号: 188600
• 分子式: C30H38O5
• 平均质量: 478.61972
• 单一同位素质量: 478.27192432
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)COC(=O)c1ccc(cc1)C)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1COC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C30H38O5/c1-20-7-10-23(11-8-20)27(31)35-19-25-22(15-18-34-25)12-13-24-21(2)9-14-26-29(24,3)16-6-17-30(26,4)28(32)33-5/h7-8,10-11,15,18,24,26H,2,6,9,12-14,16-17,19H2,1,3-5H3/t24-,26?,29+,30-/m0/s1
• InChIKey: PIGONDGFOLZMGF-VNRSTCIESA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,4aR,5S)-1,4a-dimethyl-5-(2-{2-[(4-methylbenzoyloxy)methyl]furan-3-yl}ethyl)-6-methylidene-decahydronaphthalene-1-carboxylate
• IUPAC传统名: methyl (1S,4aR,5S)-1,4a-dimethyl-5-(2-{2-[(4-methylbenzoyloxy)methyl]furan-3-yl}ethyl)-6-methylidene-hexahydro-2H-naphthalene-1-carboxylate

登记号

• PubChem SID: 164244510
• PubChem CID: 16397147

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.4425135
• LogD (pH = 7.4): 7.4425135
• Log P: 7.4425135
• 摩尔折射率: 136.3298 cm^3
• 极化性: 53.259747 Å^3
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds