Molecule ID: 129626749

IUPAC Name: (Z)-7-[(3R,4S)-3-[(E,3S)-3,6-dihydroxyoct-1-enyl]-2-oxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid

Description: The molecule is a member of the class of thromboxanes that is carbocyclic thromboxane A2 carrying an additional hydroxy substituent at position 18. It is a bridged compound, a cyclic ether, a diol, a hydroxy monocarboxylic acid, a secondary allylic alcohol and a thromboxane. It derives from a carbocyclic thromboxane A2. It is a conjugate acid of a 18-hydroxycarbocyclic thromboxane A2(1-).

SMILES: CCC(O)CC[C@H](O)/C=C/[C@H]1OC2CC(C2)[C@@H]1C/C=C\CCCC(=O)O

SELFIES: [C][C][C][Branch1][C][O][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C21H34O5/c1-2-16(22)9-10-17(23)11-12-20-19(15-13-18(14-15)26-20)7-5-3-4-6-8-21(24)25/h3,5,11-12,15-20,22-23H,2,4,6-10,13-14H2,1H3,(H,24,25)/b5-3-,12-11+/t15?,16?,17-,18?,19-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: 2.7