5311493 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 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 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 8 10 15 47 25 59 25 6 9 10 26 7 11 27 8 12 28 9 29 30 31 32 33 13 34 35 14 36 16 37 15 38 17 39 18 40 19 41 42 20 43 44 21 45 46 22 48 49 23 50 51 25 54 55 24 52 53 56 57 58 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 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 5 6 10 9 26 2 1 6 5 7 11 27 1 1 7 6 12 8 28 2 1 8 1 7 9 29 1 1 15 2 17 14 39 2 1 12 7 36 14 38 15 2 1 13 11 37 16 18 40 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 2.2282 6.2676 11.5117 10.7797 3.3683 5.3418 4.9998 3.6271 4.1049 1.9693 6.2481 5.4224 6.3353 6.4186 6.8412 7.2416 7.8374 8.0607 8.26 8.967 9.2562 9.7862 9.6788 10.675 10.6925 3.1483 5.3007 4.5678 3.8471 3.7871 4.718 1.3754 1.7744 6.8658 6.4086 5.0668 5.8274 6.7742 7.1032 7.2956 7.7834 8.4363 8.4164 7.6223 8.3141 7.6612 6.5297 8.6114 9.4054 9.2022 9.8551 9.7329 9.08 10.1418 9.3478 10.7291 11.2927 10.621 12.0736 0.3324 -2.4697 2.1549 3.7246 1.8072 1.1889 0.2492 0.8412 2.7898 1.2983 1.6115 -0.6571 2.6077 -0.7442 -1.6506 3.0304 -1.7377 2.4568 -2.644 2.8794 -2.7312 2.3058 -3.6375 -3.7246 2.7284 2.6282 1.8076 -0.1955 0.0202 3.3221 2.8817 1.1206 1.8869 1.6656 1.0127 -1.165 2.9634 -0.2364 -2.2125 3.648 -1.1201 -1.5772 1.9489 2.0184 -3.2616 -2.8045 -3.0316 3.3873 3.3178 -2.1135 -2.5707 -4.2551 -3.7979 1.7979 1.8674 -3.107 -3.7787 -4.3423 2.4169 6 6 5 5 6 5 6 7 8 15 26 11 12 29 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 457 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07838000000000000000000000000000001A2000000240000000000000000000000001A00000800000D14A08002020800000600880020D2080000000020000008080100000800141200010002500004C00008100388C0B00E8000000000000000000000000000000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]-5-heptenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-7-[(1<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-6-[(<I>E</I>,3<I>S</I>)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(1R,4S,5S,6R)-6-[(E,3S)-3-oxidanyloct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19-,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LQANGKSBLPMBTJ-BRSNVKEHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 350.24570956 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H34O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 350.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)CO2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 350.24570956 25 5 5 0 2 2 0 0 1 -1