42475 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 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 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 8 9 10 10 11 11 11 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 6 9 9 10 15 49 25 57 25 7 8 26 10 11 27 9 28 29 30 12 31 13 32 33 14 34 16 35 15 36 17 37 18 38 19 39 40 21 41 42 20 43 44 22 45 46 23 47 48 24 50 51 25 52 53 54 55 56 1 1 1 1 1 1 1 1 2 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 6 1 8 7 26 2 1 7 6 10 11 27 1 1 9 1 2 8 30 1 1 10 2 7 12 31 1 1 15 3 17 14 37 2 1 12 10 34 14 15 36 3 1 13 11 35 16 18 38 3 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 4.8254 6.122 9.2168 8.8212 7.0902 4.3476 5.5686 2.9487 4.0888 6.3977 5.5338 7.3374 6.3818 8.1034 9.0431 6.3469 9.8092 7.1949 10.7489 11.5149 7.16 12.4546 8.0081 13.2206 7.9732 4.5676 6.1109 2.7684 2.4314 3.8688 6.8511 5.3015 4.9273 7.445 6.9292 7.9958 9.6257 5.7995 9.3342 10.1192 7.4272 7.8014 11.2238 10.4389 11.0399 11.8249 6.9278 6.5536 9.7994 12.9295 12.1446 8.2404 8.6145 12.8221 13.6956 13.6192 8.7996 4.7755 3.4818 1.4945 -4.1559 -4.0955 2.827 1.9613 2.8358 3.7929 2.5205 0.9619 2.1785 0.432 2.8213 2.4793 -0.5674 3.1221 -1.0973 2.78 3.4228 -2.0967 3.0808 -2.6266 3.7236 -3.626 2.006 1.6608 2.2426 3.1775 4.614 2.9434 0.3871 1.0908 1.5679 0.7231 3.4319 2.2672 -0.8584 3.5206 3.659 -0.5224 -1.2262 2.3815 2.2431 3.8214 3.9598 -2.6715 -1.9678 1.2824 2.6823 2.5439 -2.0518 -2.7555 4.1985 4.1221 3.2486 -4.7755 5 5 6 6 1 1 6 6 7 9 10 12 13 15 26 11 30 12 14 16 3 0 Compound Canonicalized 5 2007.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 459 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783800000000000000000000000000480000000000244800000000000000000000001A00000800000D14B08003020800000600880020D208000000002000000808010000081014120021002250000580000C300388E0040E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(1S,3R,4S,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(1S,3R,4S,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]-5-heptenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(1<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-3-[(3<I>S</I>)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(1S,3R,4S,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(1S,3R,4S,5S)-3-[(3S)-3-oxidanyloct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(1S,3R,4S,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/t15-,16+,17+,18-,20+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DSNBHJFQCNUKMA-ILRSOXBSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.22497412 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H32O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC(C=CC1C(C2CC(O2)O1)CC=CCCCC(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC[C@@H](C=C[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)CC=CCCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.22497412 25 5 5 0 2 0 2 0 1 -1