44237273 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 6 11 45 24 24 6 7 25 8 26 9 27 28 10 29 12 30 11 31 15 32 13 33 14 34 35 16 36 37 18 38 39 17 40 41 21 42 43 19 44 20 46 22 47 48 49 50 51 23 52 53 24 54 55 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 7 6 25 2 1 6 1 8 5 26 2 1 11 2 10 15 32 3 1 8 6 29 10 31 11 2 1 9 7 30 12 13 33 1 1 18 15 44 19 20 46 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 10.2942 7.1962 2.866 2 10.7942 9.7942 11.6603 8.9282 12.5263 8.0622 7.1962 13.3923 13.3923 14.2583 6.3301 14.2583 15.1244 5.4641 4.5981 4.5981 15.1244 3.732 3.732 2.866 11.2326 9.3558 12.0588 11.2617 8.9282 12.5263 8.0622 6.6592 13.9292 13.1803 12.7817 14.4704 14.8689 5.9316 6.7287 14.0463 13.6477 15.3364 15.7349 5.4641 6.6592 4.0611 4.8101 5.2087 15.7444 15.1244 14.5044 3.52 3.1215 3.9441 4.3426 -1.116 1.25 -4.25 -2.75 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 1.25 1.75 -0.25 2.75 3.25 0.25 -0.25 -1.25 4.25 -1.75 -2.75 -3.25 -0.6884 -0.6884 0.7249 0.7249 0.87 -0.87 -0.87 0.56 -0.06 1.8326 1.1423 1.1674 1.8577 -0.7249 -0.7249 3.3326 2.6423 2.6674 3.3577 0.87 1.56 0.06 -1.8326 -1.1423 4.25 4.87 4.25 -1.1674 -1.8577 -3.3326 -2.6423 6 5 3 5 6 11 7 8 2 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 420 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800141200210002500004C0000830038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,9E)-8-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,9E)-8-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]-2-oxiranyl]deca-5,9-dienoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>Z</I>,9<I>E</I>)-8-hydroxy-10-[(2<I>S</I>,3<I>S</I>)-3-[(<I>Z</I>)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,9E)-8-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,9E)-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]-8-oxidanyl-deca-5,9-dienoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,9E)-8-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SGTUOBURCVMACZ-SEVPPISGSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.22223447 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H31O4- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC1C(O1)C=CC(CC=CCCCC(=O)[O-])O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\C[C@H]1[C@@H](O1)/C=C/C(C/C=C\CCCC(=O)[O-])O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.22223447 24 3 2 1 3 3 0 0 1 -1