(4aS,5'S,6aS,7R,8R,10bR)-6a,8,10b-trimethyl-3-phenyl-decahydro-1H-dispiro[naphtho[2,1-d][1,3]dioxine-7,2':5',3''-bis(oxolane)]-5''-one

• ChemBase编号: 206565
• 分子式: C27H36O5
• 平均质量: 440.57174
• 单一同位素质量: 440.25627425
• SMILES: [C@]12([C@]3(O[C@]4(CC(=O)OC4)CC3)[C@@H](CCC1[C@]1([C@@H](OC(OC1)c1ccccc1)CC2)C)C)C
• Canonical SMILES: O=C1OC[C@@]2(C1)CC[C@@]1(O2)[C@H](C)CCC2[C@]1(C)CC[C@H]1[C@@]2(C)COC(O1)c1ccccc1
• InChI: InChI=1S/C27H36O5/c1-18-9-10-20-24(2)16-30-23(19-7-5-4-6-8-19)31-21(24)11-12-25(20,3)27(18)14-13-26(32-27)15-22(28)29-17-26/h4-8,18,20-21,23H,9-17H2,1-3H3/t18-,20?,21+,23?,24+,25+,26+,27-/m1/s1
• InChIKey: CVOGMLCVYFNXLE-UHVHOFRISA-N

名称和登记号

名称

• IUPAC标准名: (4aS,5'S,6aS,7R,8R,10bR)-6a,8,10b-trimethyl-3-phenyl-decahydro-1H-dispiro[naphtho[2,1-d][1,3]dioxine-7,2':5',3''-bis(oxolane)]-5''-one
• IUPAC传统名: (4aS,5'S,6aS,7R,8R,10bR)-6a,8,10b-trimethyl-3-phenyl-octahydro-1H-dispiro[naphtho[2,1-d][1,3]dioxine-7,2':5',3''-bis(oxolane)]-5''-one

登记号

• PubChem SID: 164262475
• PubChem CID: 16401634

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9872274
• LogD (pH = 7.4): 4.9872274
• Log P: 4.9872274
• 摩尔折射率: 119.0884 cm^3
• 极化性: 48.194584 Å^3
• 极化表面积: 53.99 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