54710565 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 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 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 4 5 6 6 7 7 8 9 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 16 17 18 18 18 19 20 20 20 21 22 22 22 23 24 24 25 25 27 27 28 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 35 36 36 36 14 26 13 49 15 16 19 21 51 23 56 26 10 12 14 19 15 16 18 12 13 17 37 38 39 15 20 21 22 17 23 40 41 42 25 43 44 45 24 46 47 48 27 26 28 29 50 30 52 53 54 55 31 57 32 58 33 59 34 60 35 61 36 62 63 64 65 66 67 68 1 1 1 1 2 2 2 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 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 9 10 12 14 19 1 1 10 9 15 16 18 1 1 11 12 17 13 37 2 1 13 2 15 11 20 2 1 14 1 9 21 22 1 1 17 11 16 23 27 7 2 1 25 19 50 29 57 31 2 1 27 23 52 30 58 32 2 1 31 29 59 33 61 35 2 1 32 30 60 34 62 36 2 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 8.0302 5.59 6.5056 10.1999 6.0984 5.5211 11.6908 8.9212 7.3232 8.301 8.5598 8.1892 6.5862 7.0643 6.9282 9.6999 9.9587 8.0421 6.3572 5.9266 6.5197 6.09 10.8247 7.149 5.4509 8.0826 10.8247 6.8902 4.6318 11.6908 3.7255 11.6908 2.9063 12.5568 2 12.5568 8.7798 8.7709 7.926 7.4433 7.8817 8.641 6.4345 5.571 5.4187 5.9505 5.4858 6.2294 5.328 5.3969 5.2396 10.2878 7.4891 6.7297 6.2913 12.2277 4.6858 12.2277 3.6714 11.1538 2.9603 13.0937 2.262 1.4381 1.738 13.1768 12.5568 11.9368 1.1074 -1.6714 -3.4303 -3.3068 -1.3421 1.7395 -1.4748 2.6507 -0.1174 -1.932 -0.966 0.3826 -1.5843 0.8485 -2.524 -2.4408 -1.4748 -2.8979 -0.3762 -0.6423 1.6872 0.6236 -0.9748 2.4644 0.0464 2.106 0.0252 3.4303 -0.5272 0.5252 -0.1045 1.5252 -0.6781 2.0252 -0.2555 3.0252 -0.145 0.5971 0.944 -2.7374 -3.4968 -3.0584 -0.2866 -0.1344 -0.9979 1.2277 0.4842 0.0195 -2.2334 0.6641 2.292 0.3352 3.5908 4.0291 3.2698 -1.1648 -1.1447 0.2152 0.5131 1.8352 -1.2958 1.7152 0.3064 0.0065 -0.8174 3.0252 3.6452 3.0252 5 5 6 6 6 9 10 11 13 14 19 18 37 2 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1230 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783C000000000000000000000000000001000000003060C0000000000000000000001A00000800000F448080000208000006008802A0D2080200000020200008080140004809041608210002500004E0000BB1838BEEFCEF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3R,4S,5Z,7S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-7-[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2-furyl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethyl-bicyclo[2.2.2]octane-2,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3R,4S,5Z,7S)-3-hydroxy-7-[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2-furanyl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethyl-7-[(2E,4E)-1-oxohexa-2,4-dienyl]bicyclo[2.2.2]octane-2,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>Z</I>,7<I>S</I>)-7-[(2<I>E</I>,4<I>E</I>)-hexa-2,4-dienoyl]-3-hydroxy-7-[(2<I>S</I>)-3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl]-5-[(2<I>E</I>,4<I>E</I>)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3R,4S,5Z,7S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-7-[(2S)-3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3R,4S,5Z,7S)-7-[(2S)-2,4-dimethyl-3-oxidanyl-5-oxidanylidene-furan-2-yl]-7-[(2E,4E)-hexa-2,4-dienoyl]-1,3-dimethyl-3-oxidanyl-5-[(2E,4E)-1-oxidanylhexa-2,4-dienylidene]bicyclo[2.2.2]octane-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3R,4S,5Z,7S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-7-[(2S)-3-hydroxy-5-keto-2,4-dimethyl-2-furyl]-1,3-dimethyl-bicyclo[2.2.2]octane-2,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H32O8/c1-7-9-11-13-18(29)20-17-15-28(19(30)14-12-10-8-2,27(6)21(31)16(3)23(33)36-27)25(4,22(20)32)24(34)26(17,5)35/h7-14,17,29,31,35H,15H2,1-6H3/b9-7+,10-8+,13-11+,14-12+,20-18-/t17-,25+,26+,27+,28-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PCKOPDAVOBFLHS-SPHVWDSHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.20971797 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H32O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=CC=CC(=C1C2CC(C(C1=O)(C(=O)C2(C)O)C)(C(=O)C=CC=CC)C3(C(=C(C(=O)O3)C)O)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C=C/C=C/C(=C/1\[C@@H]2C[C@@]([C@](C1=O)(C(=O)[C@]2(C)O)C)(C(=O)/C=C/C=C/C)[C@]3(C(=C(C(=O)O3)C)O)C)/O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.20971797 36 5 5 0 5 5 0 0 1 -1