(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-bis(acetyloxy)-4a,6a,7,10b-tetramethyl-5'-oxo-1,2,4a,5,6,6a,9,10,10a,10b-decahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-10-yl 2-methylpropanoate

• ChemBase编号: 304599
• 分子式: C28H40O9
• 平均质量: 520.6118
• 单一同位素质量: 520.26723286
• SMILES: C1C=C([C@]2([C@H]([C@@H]1OC(=O)C(C)C)[C@@]1([C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)(O[C@]2(CC1)COC(=O)C2)C)C)C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)O[C@@]3(COC(=O)C3)CC[C@@]2([C@@H]2[C@]1(C)C(=CC[C@H]2OC(=O)C(C)C)C)C
• InChI: InChI=1S/C28H40O9/c1-15(2)24(32)36-19-10-9-16(3)26(7)21(19)25(6)11-12-28(13-20(31)33-14-28)37-27(25,8)23(35-18(5)30)22(26)34-17(4)29/h9,15,19,21-23H,10-14H2,1-8H3/t19-,21-,22+,23+,25-,26+,27+,28+/m1/s1
• InChIKey: HGPSPRNFABBWFI-URBRYQCVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-bis(acetyloxy)-4a,6a,7,10b-tetramethyl-5'-oxo-1,2,4a,5,6,6a,9,10,10a,10b-decahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-10-yl 2-methylpropanoate
• IUPAC传统名: (3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-bis(acetyloxy)-4a,6a,7,10b-tetramethyl-5'-oxo-2,5,6,9,10,10a-hexahydro-1H-spiro[naphtho[2,1-b]pyran-3,3'-oxolane]-10-yl 2-methylpropanoate
• 别名: Scutebata E

登记号

• CAS号: 1207181-61-0

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.036477
• LogD (pH = 7.4): 3.036477
• Log P: 3.036477
• 摩尔折射率: 130.736 cm^3
• 极化性: 53.0004 Å^3
• 极化表面积: 114.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Oil