7645-23-0 (((11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione)

快速询单

结构式：

(11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dioneMOL文件

CAS号：

7645-23-0

英文名称：

(11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione

分子式：

C₁₈H₂₂O₅

分子量：

318.364285945892

(11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione(7645-23-0)名称与标识符

名称

英文别名：

(11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione;(E)-3,4,5,6,7,8,9,10-octahydro-14,16-dihydroxy-3-methyl-7-oxo-1H-2-benzoxacyclotetradecin-1-one;1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, (E)-;1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10-octahydro-14,16-dihydroxy-3-methyl-7-oxo-, (E)-;(E)-3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione;AB01209588-01;(S,E)-Zearalenone;rac Zearalenone-d6;ZON;6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-.beta.-resorcylic acid lactone;fusarium toxin;NCGC00095344-03;SCHEMBL588841;1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, [S-(E)]-;NCGC00095344-01;SCHEMBL588842;CHEBI:175078;14,16-Dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione-, [S-(E)]-;BRD-A94796533-001-01-1;CHEMBL1397216;CHEBI:125462;(11S)-11-methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione;Toxin, fusarium;Mycotoxin F 2;(12E)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione;7645-23-0;14,16-dihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione;

标识符

InChIKey：

MBMQEIFVQACCCH-XVNBXDOJSA-N

Inchi：

1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+

SMILES：

O1C(C2C(=CC(=CC=2C=CCCCC(CCCC1C)=O)O)O)=O |t:9|

(11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione(7645-23-0)物化性质

实验特性

PSA : 83.83

计算特性

精确分子量 : 318.14676
氢键供体数量 : 2
氢键受体数量 : 5
可旋转化学键数量 : 0
同位素质量 : 318.14672380g/mol
重原子数量 : 23
复杂度 : 445
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 : 1
确定化学键立构中心数量 : 1
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） : 3.6
拓扑分子极性表面积 : 83.8Å²

(11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione(7645-23-0)相关文献

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