3246905 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 56 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 1 1 1 2 2 3 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 56 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 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 11 31 3 1 9 7 30 12 13 33 3 1 18 15 44 19 20 46 3 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 56 12.5632 9.4651 2.5369 3.403 13.0632 12.0632 13.9292 11.1972 14.7953 10.3312 9.4651 15.6613 16.5273 17.3933 8.5991 18.2594 19.1254 7.7331 6.8671 6.001 19.9914 5.135 4.269 3.403 13.5016 11.6248 14.3278 13.5307 11.1972 14.7953 10.3312 10.0021 15.6613 16.1288 16.9258 17.7919 16.9948 8.2006 8.9976 17.8608 18.6579 19.5239 18.7269 7.7331 8.9282 6.8671 6.3996 5.6025 19.6814 20.5284 20.3014 4.7365 5.5335 4.6675 3.8705 2 -1.271 1.095 0.095 -1.405 -0.405 -0.405 0.095 0.095 -0.405 -0.405 0.095 0.095 -0.405 0.095 -0.405 -0.405 0.095 0.095 -0.405 0.095 -0.405 -0.405 0.095 -0.405 -0.8434 -0.8434 0.5699 0.5699 0.715 -1.025 -1.025 0.405 0.715 -0.8799 -0.8799 0.5699 0.5699 -0.8799 -0.8799 -0.8799 -0.8799 0.5699 0.5699 0.715 1.405 -1.025 0.5699 0.5699 -0.9419 -0.715 0.1319 -0.8799 -0.8799 0.5699 0.5699 -0.215 6 5 1 1 3 1 5 6 8 9 11 18 7 8 10 12 2 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 425 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800141200210002500004C0000830038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 8-hydroxy-10-[(2S,3S)-3-oct-2-enyloxiran-2-yl]deca-5,9-dienoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 8-hydroxy-10-[(2S,3S)-3-oct-2-enyl-2-oxiranyl]deca-5,9-dienoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 8-hydroxy-10-[(2<I>S</I>,3<I>S</I>)-3-oct-2-enyloxiran-2-yl]deca-5,9-dienoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 8-hydroxy-10-[(2S,3S)-3-oct-2-enyloxiran-2-yl]deca-5,9-dienoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 10-[(2S,3S)-3-oct-2-enyloxiran-2-yl]-8-oxidanyl-deca-5,9-dienoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 8-hydroxy-10-[(2S,3S)-3-oct-2-enyloxiran-2-yl]deca-5,9-dienoic acid 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)/t17?,18-,19-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SGTUOBURCVMACZ-MNNMKWMVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.23005950 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H32O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.5 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 CCCCCC=CC[C@H]1[C@@H](O1)C=CC(CC=CCCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.23005950 24 3 2 1 3 0 3 0 1 -1