69932864 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 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 6 7 8 37 10 39 25 26 25 9 10 27 8 11 28 9 29 30 31 12 32 13 33 34 14 35 36 15 38 17 40 16 41 18 42 43 19 44 20 45 46 21 47 48 22 49 50 23 51 52 24 53 54 25 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 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 1 1 1 1 1 1 1 1 1 1 6 1 10 9 27 2 1 7 1 8 11 28 3 1 8 2 7 9 29 1 1 10 3 6 12 32 3 1 13 11 38 15 16 41 1 1 14 12 40 17 19 44 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 8.2189 9.3067 6.251 3.159 2 7.4099 9.028 8.7189 7.7189 6.4589 9.979 5.7157 10.1869 4.7647 11.138 11.8811 4.0215 12.8322 4.2294 13.5753 3.4863 14.5264 3.6942 15.2695 2.9511 2.4158 7.3129 9.125 9.3313 7.7838 7.1125 5.8692 10.5986 10.0653 6.2043 5.4246 9.0546 9.7262 5.6613 4.6358 11.2669 12.1722 11.3926 3.4319 12.5411 13.3208 4.8043 4.558 13.8664 13.0868 2.9114 3.1577 14.2353 15.015 4.2691 4.0228 15.6844 15.7303 14.8547 2.8307 1.9551 2.001 -2.3175 0.0304 -3.0169 3.2632 1.976 -1.7297 -1.7297 -0.7787 -0.7787 -2.0387 -2.0387 -1.3696 -3.0169 -1.6786 -3.3259 -2.6568 -1.0095 -2.9658 -0.0313 -2.2966 0.6378 -2.6057 1.6159 -1.9365 2.2851 3.9324 -2.3421 -2.3421 -0.8756 -0.1621 -0.6498 -2.2303 -2.0171 -1.4248 -0.9879 -0.8222 0.5968 -3.4317 -3.2085 -2.2851 -3.9324 -2.1093 -2.2751 -1.2011 -3.5132 -3.3475 -0.2636 0.4944 -1.7492 -1.9149 0.87 0.112 -3.1531 -2.9874 1.3837 2.1417 -2.3973 -1.5217 -1.4758 4.3931 4.3472 3.4716 5 3 5 3 6 7 8 10 10 11 2 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 (Z)-8-hydroxy-8-[(2R,4R)-4-hydroxy-5-[(Z)-oct-2-enyl]tetrahydrofuran-2-yl]oct-5-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-8-hydroxy-8-[(2R,4R)-4-hydroxy-5-[(Z)-oct-2-enyl]-2-oxolanyl]-5-octenoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (<I>Z</I>)-8-hydroxy-8-[(2<I>R</I>,4<I>R</I>)-4-hydroxy-5-[(<I>Z</I>)-oct-2-enyl]oxolan-2-yl]oct-5-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (Z)-8-hydroxy-8-[(2R,4R)-4-hydroxy-5-[(Z)-oct-2-enyl]oxolan-2-yl]oct-5-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (Z)-8-[(2R,4R)-5-[(Z)-oct-2-enyl]-4-oxidanyl-oxolan-2-yl]-8-oxidanyl-oct-5-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-8-hydroxy-8-[(2R,4R)-4-hydroxy-5-[(Z)-oct-2-enyl]tetrahydrofuran-2-yl]oct-5-enoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H36O5/c1-3-4-5-6-7-11-14-19-18(23)16-20(26-19)17(22)13-10-8-9-12-15-21(24)25-2/h7-8,10-11,17-20,22-23H,3-6,9,12-16H2,1-2H3/b10-8-,11-7-/t17?,18-,19?,20-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NLDYVSUNZDWBCI-XCAQMJPESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 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=CCC1C(CC(O1)C(CC=CCCCC(=O)OC)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\CC1[C@@H](C[C@@H](O1)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