9920342 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 63 64 65 66 67 68 69 70 71 72 73 74 8 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 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 28 29 30 30 30 7 11 8 39 9 40 10 41 12 21 21 8 10 31 9 32 11 33 12 34 35 36 37 38 14 15 42 43 16 44 45 17 46 47 18 48 49 21 50 51 24 52 53 20 22 54 55 23 56 57 25 58 59 26 60 61 27 62 63 28 64 65 29 66 67 29 70 30 68 69 71 72 73 74 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 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 1 2 1 1 1 1 1 1 1 1 7 1 8 10 31 1 1 8 2 7 9 32 1 1 9 3 11 8 33 2 1 10 4 7 12 34 1 1 27 24 70 29 26 71 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 63 64 65 66 67 68 69 70 71 72 73 74 5.0298 2.4608 3.133 3.3548 5.0868 6.8189 4.2208 3.4118 3.7208 4.2208 4.7208 5.0868 6.8189 7.6849 6.8189 7.6849 5.9529 8.551 7.6849 7.6849 5.9529 6.8189 8.551 8.551 6.8189 8.551 9.417 5.9529 9.417 5.9529 4.9782 3.3148 4.0023 4.2208 4.656 5.3273 5.2989 5.6974 2 3.3852 3.3548 6.6068 6.2083 7.897 8.2955 7.031 7.4295 7.4729 7.0743 5.7408 5.3423 8.763 9.1615 8.2955 7.897 7.0743 7.4729 6.2083 6.6068 9.1615 8.763 8.3389 7.9404 7.4295 7.031 7.9404 8.3389 5.3423 5.7408 9.9539 9.9539 6.5729 5.9529 5.3329 -7.1307 -6.8216 -8.8907 -5.0429 -4.0429 -4.0429 -6.5429 -7.1307 -8.0817 -5.5429 -8.0817 -5.0429 -1.0429 -0.5429 -2.0429 0.4571 -2.5429 0.9571 6.4571 5.4571 -3.5429 6.9571 4.9571 1.9571 7.9571 3.9571 2.4571 8.4571 3.4571 9.4571 -6.157 -6.5183 -8.6341 -4.9229 -8.6983 -8.2106 -5.6255 -4.9352 -7.2365 -9.4571 -4.4229 -0.4603 -1.1505 -1.1255 -0.4352 -2.6255 -1.9352 1.0397 0.3495 -1.9603 -2.6505 0.3745 1.0648 6.3495 7.0397 5.5648 4.8745 7.0648 6.3745 4.8495 5.5397 2.5397 1.8495 7.8495 8.5397 4.0648 3.3745 8.5648 7.8745 2.1471 3.7671 9.4571 10.0771 9.4571 6 5 6 6 7 8 9 10 31 2 3 4 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 453 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F0783800000000000000000000000000000120000000000000000000000000000000001A00000800000814A08002020800000600880020D208000000002000000808010000080110120001000240000580000B0003C8E8AC8000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 [(2R)-2-[(2R,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] (Z)-octadec-9-enoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z)-9-octadecenoic acid [(2R)-2-[(2R,3R,4S)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl] ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 [(2R)-2-[(2R,3R,4S)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] (Z)-octadec-9-enoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z)-octadec-9-enoic acid [(2R)-2-[(2R,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24+/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NWGKJDSIEKMTRX-AAZCQSIUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 428.313789 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C24H44O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 428.60256 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 96.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 428.313789 30 4 4 0 1 1 0 0 1 1