70611876 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 75 76 77 78 79 80 81 82 8 8 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 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 33 33 33 34 34 34 10 22 12 14 12 15 9 56 11 57 13 68 16 79 22 10 11 35 13 36 12 37 38 16 39 15 40 41 42 43 44 45 18 19 46 47 20 48 49 21 50 51 22 52 53 23 54 55 28 58 59 25 26 62 63 27 60 61 29 64 65 30 66 67 31 69 70 32 71 72 33 73 74 32 75 76 34 77 78 80 81 82 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 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 9 4 10 11 35 1 1 10 1 9 13 36 1 1 11 5 12 9 37 2 1 13 6 10 16 39 1 1 31 28 75 32 29 76 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 75 76 77 78 79 80 81 82 13.2583 14.0673 12.4493 14.9904 12.3923 15.8564 15.8564 14.1244 14.1244 14.1244 13.2583 13.2583 14.9904 13.7583 12.7583 14.9904 11.5263 12.3923 11.5263 12.3923 10.6603 13.2583 10.6603 6.3301 5.4641 7.1962 4.5981 9.7942 8.0622 3.732 9.7942 8.9282 2.866 2 14.1244 13.5874 13.2583 13.8108 15.5273 13.6935 14.3648 12.1519 12.8231 14.7783 14.3798 10.9157 11.3142 13.0029 12.6044 12.1369 11.7383 11.7817 12.1803 10.0497 10.4482 15.5273 11.8554 11.2708 10.8723 5.8626 5.0656 5.9316 6.7287 7.5947 6.7976 4.1996 4.9966 16.3933 9.1836 9.5822 7.6636 8.4607 4.1306 3.3335 10.3312 8.9282 2.4675 3.2646 15.8564 2.31 1.4631 1.69 -1.7906 -5.3784 -5.3784 -3.7906 -3.2906 -2.2906 -0.2906 -0.2906 -3.2906 -2.2906 -3.7906 -4.7906 -1.7906 -6.3294 -6.3294 -0.7906 1.2094 0.7094 2.2094 -0.2906 2.7094 -0.7906 3.7094 5.2094 5.7094 5.7094 5.2094 4.2094 5.2094 5.7094 5.2094 5.7094 5.2094 5.7094 -3.9106 -2.6006 -3.1706 -4.5091 -1.4806 -6.946 -6.4583 -6.4583 -6.946 -0.208 -0.8982 1.3171 0.6268 0.6018 1.292 2.1018 2.792 -0.1829 -0.8732 2.8171 2.1268 -3.4806 -3.6006 3.6018 4.292 6.1844 6.1844 4.7345 4.7345 6.1844 6.1844 4.7345 4.7345 -1.9806 4.3171 3.6268 4.7345 4.7345 6.1844 6.1844 5.5194 6.3294 4.7345 4.7345 0.3294 6.2464 6.0194 5.1725 6 6 6 5 9 10 11 13 4 1 5 6 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 521 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783C00000000000000000000000000000120000000000000000000000000000000001A00000800000814B08003020800000600880020D208000000002000000808010000081110120001002240000580000F0003C8E8AC8000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1R,2R,3R)-1-[(1R)-1,2-dihydroxyethyl]-3-(1,3-dioxolan-2-yl)-2,3-dihydroxy-propyl] (Z)-octadec-9-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-9-octadecenoic acid [(1R,2R,3R,4R)-1-(1,3-dioxolan-2-yl)-1,2,4,5-tetrahydroxypentan-3-yl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1<I>R</I>,2<I>R</I>,3<I>R</I>,4<I>R</I>)-1-(1,3-dioxolan-2-yl)-1,2,4,5-tetrahydroxypentan-3-yl] (<I>Z</I>)-octadec-9-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1R,2R,3R,4R)-1-(1,3-dioxolan-2-yl)-1,2,4,5-tetrahydroxypentan-3-yl] (Z)-octadec-9-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1R,2R,3R,4R)-1-(1,3-dioxolan-2-yl)-1,2,4,5-tetrakis(oxidanyl)pentan-3-yl] (Z)-octadec-9-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-octadec-9-enoic acid [(1R,2R,3R)-1-[(1R)-1,2-dihydroxyethyl]-3-(1,3-dioxolan-2-yl)-2,3-dihydroxy-propyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H48O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(29)34-25(21(28)20-27)23(30)24(31)26-32-18-19-33-26/h9-10,21,23-28,30-31H,2-8,11-20H2,1H3/b10-9-/t21-,23-,24-,25-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SMTYNFOCAMBGAR-OLEIKYPKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.33491849 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H48O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC=CCCCCCCCC(=O)OC(C(CO)O)C(C(C1OCCO1)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C1OCCO1)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.33491849 34 4 4 0 1 1 0 0 1 -1