neopentalenoketolactone

Properties Image MNX_ID MNXM19842 reference metacycM:CPDMETA-13642 formula C15H17O5 global charge -1 mol weight 277.296 InChIKey LWQZJCWSXXFPFZ-UVAUTFSSSA-M InChI InChI=1S/C15H18O5/c1-14(2)5-8-3-9(13(18)19)10-4-12(17)20-6-11(16)15(8,10)7-14/h3,8,10H,4-7H2,1-2H3,(H,18,19)/p-1/t8?,10-,15+/m0/s1 SMILES CC1(C)CC2C=C(C(=O)[O-])[C@@H]3CC(=O)OCC(=O)[C@]23C1 MNX internals InChI (mnx) InChI=1/C15H18O5/c1-14(2)5-8-3-9(13(18)19)10-4-12(17)20-6-11(16)15(8,10)7-14/h3,8,10H,4-7H2,1-2H3,(H,18,19)/t8?,10-,15+/m0/s1 SMILES (mnx) [CH3:1][C:14]1([CH3:2])[CH2:5][CH:8]2[CH:3]=[C:9]([C:13](=[O:18])[OH:19])[C@@H:10]3[CH2:4][C:12](=[O:17])[O:20][CH2:6][C:11](=[O:16])[C@:15]23[CH2:7]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0