69933242 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 17 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 9 7 37 10 39 25 26 25 8 10 27 8 9 28 29 30 11 31 12 32 13 33 34 14 35 36 15 38 16 40 17 41 18 42 20 43 44 19 45 46 21 47 48 23 49 50 22 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 8 10 27 3 1 7 2 9 8 28 2 1 9 1 11 7 31 2 1 10 3 6 12 32 3 1 13 11 38 15 17 41 1 1 14 12 40 16 18 42 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 7.2679 8.3557 5.2999 14.3185 13.7832 6.4589 7.7679 6.7679 8.0769 5.5078 9.028 4.7647 9.2359 3.8136 10.1869 3.0705 10.9301 3.2784 2.5352 11.8811 2.7431 2 12.6243 2.2079 13.5753 15.2695 7.0485 8.3802 6.8327 6.1614 8.1739 5.9686 9.6476 9.1142 5.2532 4.4736 8.1035 8.7751 4.7102 3.6847 10.3158 2.4808 11.2211 10.4415 3.8532 3.6069 1.9604 2.2067 11.5901 12.3697 3.318 3.0717 1.4252 1.6714 12.9153 12.1357 2.8144 2.3368 1.6015 15.0779 15.8592 15.4611 -1.9829 0.3649 -2.6823 -1.602 -3.2492 -1.3951 -0.4441 -0.4441 -1.3951 -1.7042 -1.7042 -1.035 -2.6823 -1.344 -2.9913 -0.6749 -2.3222 0.3032 0.9724 -2.6312 1.9505 2.6196 -1.9621 3.5978 -2.2711 -1.911 -1.2036 -0.5411 0.1725 -0.3152 -2.0075 -2.119 -1.6825 -1.0902 -0.6533 -0.4876 0.9313 -3.0972 -2.8739 -1.9505 -3.5978 -0.8665 -1.7748 -1.9405 0.071 0.829 1.2046 0.4466 -3.1786 -3.0129 1.7182 2.4763 2.8519 2.0938 -1.4147 -1.5804 3.4689 4.2042 3.7267 -2.5006 -2.1026 -1.3213 3 5 6 3 6 7 9 10 8 2 11 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 00000371F0783800000000000000000000000000000120000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000801101200010002400005C0000B0003C8E0A40000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (Z)-7-[(2S,3R)-3-hydroxy-5-[(Z)-1-hydroxynon-3-enyl]tetrahydrofuran-2-yl]hept-5-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(2S,3R)-3-hydroxy-5-[(Z)-1-hydroxynon-3-enyl]-2-oxolanyl]-5-heptenoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (<I>Z</I>)-7-[(2<I>S</I>,3<I>R</I>)-3-hydroxy-5-[(<I>Z</I>)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-5-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (Z)-7-[(2S,3R)-3-hydroxy-5-[(Z)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-5-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (Z)-7-[(2S,3R)-3-oxidanyl-5-[(Z)-1-oxidanylnon-3-enyl]oxolan-2-yl]hept-5-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(2S,3R)-3-hydroxy-5-[(Z)-1-hydroxynon-3-enyl]tetrahydrofuran-2-yl]hept-5-enoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H36O5/c1-3-4-5-6-7-10-13-17(22)20-16-18(23)19(26-20)14-11-8-9-12-15-21(24)25-2/h7-8,10-11,17-20,22-23H,3-6,9,12-16H2,1-2H3/b10-7-,11-8-/t17?,18-,19+,20?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XXYATFCMBAHJGD-UBAHCTNCSA-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=CCC(C1CC(C(O1)CC=CCCCC(=O)OC)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\CC(C1C[C@H]([C@@H](O1)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