69933352 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 57 58 59 60 61 62 8 8 8 8 8 6 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 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 24 24 26 26 26 6 9 8 39 10 42 25 26 25 7 10 27 8 28 29 9 30 12 31 11 32 13 33 34 15 35 36 14 37 38 16 40 41 17 43 18 44 45 19 46 47 48 49 20 50 51 21 52 22 53 23 54 55 24 56 57 25 58 59 60 61 62 1 1 1 1 1 1 1 1 2 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 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 6 1 7 10 27 3 1 8 2 7 9 30 1 1 9 1 12 8 31 2 1 10 3 6 11 32 3 1 15 12 43 17 19 46 1 1 20 19 52 21 22 53 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 56 57 58 59 60 61 62 9.3779 8.2901 11.3459 3.159 2 10.1869 9.8779 8.8779 8.5689 11.138 11.8811 7.6178 12.8322 13.5753 7.4099 14.5264 6.4589 15.2695 5.7157 4.7647 4.0215 4.2294 3.4863 3.6942 2.9511 2.4158 10.2839 10.4844 9.8131 8.2655 8.4719 11.7276 12.1722 11.3926 7.5316 6.9982 12.5411 13.3208 8.5423 13.8664 13.0868 11.9356 7.8707 14.2353 15.015 6.33 15.6844 15.7303 14.8547 6.2043 5.4246 4.6358 3.4319 4.8043 4.558 2.9114 3.1577 4.2691 4.0228 2.8307 1.9551 2.001 -1.6739 0.6739 -2.3733 2.6196 1.3325 -1.0861 -0.1351 -0.1351 -1.0861 -1.3951 -0.726 -1.3951 -1.035 -0.3659 -2.3733 -0.6749 -2.6823 -0.0058 -2.0132 -2.3222 -1.6531 -0.6749 -0.0058 0.9724 1.6415 3.2888 -1.6985 -0.0062 0.4815 -0.2321 -1.6985 -1.5867 -0.1786 -0.3443 -0.7812 -1.3735 -1.5825 -1.4168 1.2403 0.1815 0.0158 -2.5649 -2.7882 -1.2224 -1.0566 -3.2888 -0.4665 0.4091 0.455 -1.6315 -1.4658 -2.9287 -1.8447 -0.9072 -0.1491 0.2265 -0.5316 0.7401 1.4982 3.7495 3.7036 2.828 3 5 5 3 6 8 9 10 7 2 12 3 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 432 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 00000371F0783800000000000000000000000000000120000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000801101200010002400005C0000B0003C8E0A40000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5Z,8Z)-10-[(2S,3S)-3-hydroxy-5-(1-hydroxyhexyl)tetrahydrofuran-2-yl]deca-5,8-dienoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z)-10-[(2S,3S)-3-hydroxy-5-(1-hydroxyhexyl)-2-oxolanyl]deca-5,8-dienoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5<I>Z</I>,8<I>Z</I>)-10-[(2<I>S</I>,3<I>S</I>)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]deca-5,8-dienoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5Z,8Z)-10-[(2S,3S)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]deca-5,8-dienoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5Z,8Z)-10-[(2S,3S)-3-oxidanyl-5-(1-oxidanylhexyl)oxolan-2-yl]deca-5,8-dienoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z)-10-[(2S,3S)-3-hydroxy-5-(1-hydroxyhexyl)tetrahydrofuran-2-yl]deca-5,8-dienoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H36O5/c1-3-4-10-13-17(22)20-16-18(23)19(26-20)14-11-8-6-5-7-9-12-15-21(24)25-2/h5,7-8,11,17-20,22-23H,3-4,6,9-10,12-16H2,1-2H3/b7-5-,11-8-/t17?,18-,19-,20?/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PPFFJYQAWSTGFD-BULYQXKYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.25627424 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H36O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C1CC(C(O1)CC=CCC=CCCCC(=O)OC)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C1C[C@@H]([C@@H](O1)C/C=C\C/C=C\CCCC(=O)OC)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.25627424 26 4 2 2 2 2 0 0 1 -1