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

• ChemBase编号: 188940
• 分子式: C29H35ClO5
• 平均质量: 499.0382
• 单一同位素质量: 498.2173019
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)COC(=O)c1ccc(cc1)Cl)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1COC(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C29H35ClO5/c1-19-6-13-25-28(2,15-5-16-29(25,3)27(32)33-4)23(19)12-9-20-14-17-34-24(20)18-35-26(31)21-7-10-22(30)11-8-21/h7-8,10-11,14,17,23,25H,1,5-6,9,12-13,15-16,18H2,2-4H3/t23-,25?,28+,29-/m0/s1
• InChIKey: GWRGBUFHKHVTFS-YCZWFDQTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244850
• PubChem CID: 16397215

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.533137
• LogD (pH = 7.4): 7.533137
• Log P: 7.533137
• 摩尔折射率: 136.0934 cm^3
• 极化性: 53.37551 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