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

• ChemBase编号: 202629
• 分子式: C26H44O5
• 平均质量: 436.62456
• 单一同位素质量: 436.31887451
• SMILES: [C@]12([C@]3(O[C@@]4(COC(OCC4)(C)C)CC3)[C@@H](CCC1[C@]1([C@@H](OC(OC1)(C)C)CC2)C)C)C
• Canonical SMILES: C[C@@H]1CCC2[C@]([C@]31CC[C@]1(O3)CCOC(OC1)(C)C)(C)CC[C@H]1[C@@]2(C)COC(O1)(C)C
• InChI: InChI=1S/C26H44O5/c1-18-8-9-19-23(6)16-28-22(4,5)30-20(23)10-11-24(19,7)26(18)13-12-25(31-26)14-15-27-21(2,3)29-17-25/h18-20H,8-17H2,1-7H3/t18-,19?,20+,23+,24+,25+,26-/m1/s1
• InChIKey: JPCPUGHXRFGTIL-TZXWHMQKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258539
• PubChem CID: 16400266

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2173877
• LogD (pH = 7.4): 4.2173877
• Log P: 4.2173877
• 摩尔折射率: 120.4847 cm^3
• 极化性: 48.438133 Å^3
• 极化表面积: 46.15 Å^2
• 可自由旋转的化学键: 0
• 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