37209-50-0 ((3aR,5aS,8S,9aR)-3a,5,5a,6,8,9-六氢-A,A,3A,5A-四甲基-7H-呋喃并[3,2-c]苯并呋喃-8-甲醇乙酸酯,3aH-Furo[3,2-c]isobenzofuran-8-methanol,5,5a,6,7,8,9-hexahydro-a,a,3a,5a-tetramethyl-, 8-acetate,(3aR,5aS,8R,9aR)-)

CAS号:
37209-50-0
中文名称:
(3aR,5aS,8S,9aR)-3a,5,5a,6,8,9-六氢-A,A,3A,5A-四甲基-7H-呋喃并[3,2-c]苯并呋喃-8-甲醇乙酸酯
英文名称:
3aH-Furo[3,2-c]isobenzofuran-8-methanol,5,5a,6,7,8,9-hexahydro-a,a,3a,5a-tetramethyl-, 8-acetate,(3aR,5aS,8R,9aR)-
分子式:
C17H26O4
分子量:
294.385945796967

(3aR,5aS,8S,9aR)-3a,5,5a,6,8,9-六氢-A,A,3A,5A-四甲基-7H-呋喃并[3,2-c]苯并呋喃-8-甲醇乙酸酯(37209-50-0)名称与标识符

名称

中文别名:
(3aR,5aS,8S,9aR)-3a,5,5a,6,8,9-六氢-A,A,3A,5A-四甲基-7H-呋喃并[3,2-c]苯并呋喃-8-甲醇乙酸酯;
英文别名:
3aH-Furo[3,2-c]isobenzofuran-8-methanol,5,5a,6,7,8,9-hexahydro-a,a,3a,5a-tetramethyl-, 8-acetate,(3aR,5aS,8R,9aR)-;2-(3a,5a-dimethyl-6,7,8,9-tetrahydro-4H-furo[3,2-c][1]benzofuran-8-yl)propan-2-yl acetate;Phytuberin;(-)-Phytuberin;2-(3a,5a-Dimethyl-5,5a,6,7,8,9-hexahydro-3aH-furo[3,2-c][2]benzofuran-8-yl)propan-2-yl acetate;7H-Furo(3,2-c)benzofuran-8-methanol, 3a,5,5a,6,8,9-hexahydro-alpha,alpha,3a,5a-tetramethyl-, acetate, (3aR-(3aalpha,5abeta,8beta,9aR*))-;3AH-FURO(3,2-C)ISOBENZOFURAN-8-METHANOL, 5,5A,6,7,8,9-HEXAHYDRO-.ALPHA.,.ALPHA.,3A,5A-TETRAMETHYL-, 8-ACETATE, (3AR,5AS,8R,9AR)-;UNII-RR00OUQ5B6;7H-Furo(3,2-c)benzofuran-8-methanol, 3a,5,5a,6,8,9-hexahydro-alpha,alpha,3a,5a-tetramethyl-, acetate, (3aR,5aS,8S,9aR)-;CHEBI:8196;DTXSID10958386;37209-50-0;2-[(3aR,5aS,8R,9aR)-3a,5a-dimethyl-6,7,8,9-tetrahydro-5H-furo[2,3-i][2]benzofuran-8-yl]propan-2-yl acetate;C09709;SCHEMBL5912276;Q27107914;RR00OUQ5B6;AC1L9CQ2;2-[(3aR,5aS,8R,9aR)-3a,5a-dimethyl-5,5a,6,7,8,9-hexahydro-3aH-furo[3,2-c][2]benzofuran-8-yl]propan-2-yl acetate;2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0^{1,5}]dodec-3-en-11-yl}propan-2-yl acetate;C17H26O4;NSC-238171;(3aR,5aS,8R,9aR)-5,5a,6,7,8,9-Hexahydro-a,a,3a,5a-tetramethyl-3aH-furo[3,2-c]isobenzofuran-8-methanol acetate;NSC238171;

标识符

InChIKey:
YARAJYKHRCCDLG-XLNGHYISSA-N
Inchi:
1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3/t13-,15+,16-,17-/m1/s1
SMILES:
O1C[C@]2(C)CC[C@@H](C(C)(C)OC(C)=O)C[C@@]32[C@@]1(C)C=CO3

(3aR,5aS,8S,9aR)-3a,5,5a,6,8,9-六氢-A,A,3A,5A-四甲基-7H-呋喃并[3,2-c]苯并呋喃-8-甲醇乙酸酯(37209-50-0)物化性质

计算特性

  • 精确分子量 : 294.18310931g/mol
  • 氢键供体数量 : 0
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 3
  • 同位素质量 : 294.18310931g/mol
  • 重原子数量 : 21
  • 复杂度 : 497
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 4
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 2.5
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 44.8Ų

(3aR,5aS,8S,9aR)-3a,5,5a,6,8,9-六氢-A,A,3A,5A-四甲基-7H-呋喃并[3,2-c]苯并呋喃-8-甲醇乙酸酯(37209-50-0)相关文献