53872-61-0
(3AR,4R,5R,6AS)-5-HYDROXY-4-((E)-3-OXO-4-(3-(TRIFLUOROMETHYL)PHENOXY)BUT-1-ENYL)HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-2-ONE
Name(3AR,4R,5R,6AS)-5-HYDROXY-4-((E)-3-OXO-4-(3-(TRIFLUOROMETHYL)PHENOXY)BUT-1-ENYL)HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-2-ONE
1Identification
【Name】
(3AR,4R,5R,6AS)-5-HYDROXY-4-((E)-3-OXO-4-(3-(TRIFLUOROMETHYL)PHENOXY)BUT-1-ENYL)HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-2-ONE
【CAS】
【MDL】
MFCD11042267
【English Synonyms】
【Formula】
C18 H17 F3 O5
【MolWeight】
370.321
【Inchi】
InChI=1S/C18H17F3O5/c19-18(20,21)10-2-1-3-12(6-10)25-9-11(22)4-5-13-14-7-17(24)26-16(14)8-15(13)23/h1-6,13-16,23H,7-9H2/b5-4+/t13-,14-,15-,16+/m1/s1
【InChIKey】
InChIKey=XJNCPPYAVBPUKN-UNOIKEQMSA-N
【SMILES】
c1cc(cc(c1)OCC(=O)/C=C/[C@H]2[C@@H](C[C@H]3[C@@H]2CC(=O)O3)O)C(F)(F)F
【MOL File】
(3AR,4R,5R,6AS)-5-HY….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:5
XLogP3:1.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
(3AR,4R,5R,6AS)-5-HYDROXY-4-((E)-3-OXO-4-(3-(TRIFLUOROMETHYL)PHENOXY)BUT-1-ENYL)HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-2-ONE.cml