69933439 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 10 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 18 19 19 20 20 20 20 21 21 21 22 22 22 23 24 24 24 25 25 25 26 26 26 6 7 8 39 11 42 16 25 16 8 10 27 9 11 28 9 29 30 31 12 32 33 13 34 14 35 36 15 37 38 16 40 41 17 43 18 44 19 45 46 23 47 21 22 48 49 23 50 51 24 52 53 54 26 55 56 57 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 10 8 27 2 1 7 1 9 11 28 3 1 8 2 9 6 29 2 1 11 3 7 13 34 3 1 15 13 43 17 18 44 1 1 19 18 47 23 21 54 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 7.3223 8.4101 5.3543 11.4003 9.7061 8.1313 6.5133 7.8223 6.8223 9.0824 5.5622 9.2903 4.8191 10.2413 3.868 10.4493 3.1249 3.3328 2.5896 3.9565 3.7486 4.9076 2.7976 5.1155 11.6082 6.0666 8.2283 7.103 8.4347 6.8871 6.2159 9.702 9.1687 6.023 8.6707 9.204 5.3077 4.528 8.1579 10.861 10.3276 4.7647 3.7391 2.5352 3.9076 3.6614 2 3.8702 3.3369 3.8349 4.3682 4.9939 5.5272 2.3368 5.0292 4.4959 11.0018 11.7371 12.2147 6.2582 6.6562 5.875 -1.7715 0.5763 -2.4709 -4.0671 -4.4272 -1.1838 -1.1838 -0.2327 -0.2327 -1.4928 -1.4928 -2.4709 -0.8236 -2.7799 -1.1327 -3.7581 -0.4635 0.5146 1.1838 3.4491 2.4709 3.7581 2.1619 4.7362 -5.0452 5.0452 -1.7961 -0.9922 -0.3297 0.3839 -0.1038 -1.4711 -0.8788 -1.9076 -2.4926 -3.0849 -0.4419 -0.2762 1.1427 -2.7583 -2.166 -2.6625 -1.7391 -0.6551 0.2824 1.0404 0.9922 4.063 3.4707 1.857 2.4493 3.1441 3.7364 2.5768 5.3502 4.7579 -5.1742 -5.6517 -4.9163 4.4556 5.2368 5.6349 6 3 6 3 6 7 8 11 10 9 2 3 0 Compound Canonicalized 5 2019.01.04 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 00000371F0783800000000000000000000000000000120000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000801101200010002400005C0000B0003C8ECACC000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-[(2S,3S)-3-hydroxy-5-[(3Z,6Z)-1-hydroxydodeca-3,6-dienyl]tetrahydrofuran-2-yl]butanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2S,3S)-3-hydroxy-5-[(3Z,6Z)-1-hydroxydodeca-3,6-dienyl]-2-oxolanyl]butanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-[(2<I>S</I>,3<I>S</I>)-3-hydroxy-5-[(3<I>Z</I>,6<I>Z</I>)-1-hydroxydodeca-3,6-dienyl]oxolan-2-yl]butanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-[(2S,3S)-3-hydroxy-5-[(3Z,6Z)-1-hydroxydodeca-3,6-dienyl]oxolan-2-yl]butanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-[(2S,3S)-3-oxidanyl-5-[(3Z,6Z)-1-oxidanyldodeca-3,6-dienyl]oxolan-2-yl]butanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2S,3S)-3-hydroxy-5-[(3Z,6Z)-1-hydroxydodeca-3,6-dienyl]tetrahydrofuran-2-yl]butyric acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H36O5/c1-3-4-5-6-7-8-9-10-11-13-17(22)20-16-18(23)19(26-20)14-12-15-21(24)25-2/h7-8,10-11,17-20,22-23H,3-6,9,12-16H2,1-2H3/b8-7-,11-10-/t17?,18-,19-,20?/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LZROGKHAYLYXIR-VZZYVINISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 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=CCC=CCC(C1CC(C(O1)CCCC(=O)OC)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\C/C=C\CC(C1C[C@@H]([C@@H](O1)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