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23 27 7 2 1 26 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 8.0021 7.2062 9.0382 11.4149 6.1829 5.4212 11.79 8.6116 7.5184 8.8911 9.1499 7.1764 7.9133 7.0958 8.7793 10.29 10.5489 9.4087 6.2701 6.9474 6.4138 6.3644 10.79 6.8986 7.8802 5.4509 10.29 6.476 4.5446 10.79 3.7255 10.29 2.8192 10.79 2 10.29 8.1106 8.6711 7.2175 10.0076 9.5692 8.8099 6.7869 6.3485 7.1078 6.7873 5.911 5.9416 7.3667 5.505 5.0481 9.67 5.9141 6.214 7.0379 12.1 4.4906 11.41 3.7795 9.67 2.7651 11.41 1.6444 1.4921 2.3556 9.7531 9.98 10.827 -0.7087 3.7339 4.4927 2.1694 2.9787 -0.8956 -0.1626 -2.3832 0.6202 1.2122 2.1782 1.5599 3.0268 -0.2861 3.5268 0.7034 1.6694 3.1441 1.9825 2.768 -1.0174 0.3959 -0.1626 -1.8921 -1.7012 1.409 -1.0286 -2.7984 1.8316 -1.8947 1.258 -2.7607 1.6806 -3.6267 1.107 -4.4927 0.0105 0.3912 2.1786 2.9836 3.743 3.3046 3.3669 2.6075 2.1691 0.8494 0.8188 -0.0575 4.3328 0.7913 -1.3907 -1.0286 -2.5364 -3.3603 -3.0604 -0.6995 2.4492 -1.8947 0.6404 -2.7607 2.2983 -3.6267 1.6149 0.7514 0.5992 -4.1827 -5.0297 -4.8027 5 5 6 5 3 5 9 10 11 12 13 14 37 38 18 19 20 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1210 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783C000000000000000000000000000001000000003060C0000000000000000000001A00000800000F448080000208000006008802A0D2080200000020200008080140004809041208210002500004C0000BB183CBEEF4EF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4S,5Z,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-8-[(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 2021.10.14 (1R,4S,5Z,7R,8S)-3-hydroxy-8-[(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 2021.10.14 (1<I>R</I>,4<I>S</I>,5<I>Z</I>,7<I>R</I>,8<I>S</I>)-7-[(2<I>E</I>,4<I>E</I>)-hexa-2,4-dienoyl]-3-hydroxy-8-[(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 2021.10.14 (1R,4S,5Z,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-8-[(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 2021.10.14 (1R,4S,5Z,7R,8S)-8-[(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 2021.10.14 (1R,4S,5Z,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-8-[(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 2021.10.14 InChI=1S/C28H32O8/c1-7-9-11-13-16(29)18-20-21(28(6)22(31)15(3)24(33)36-28)19(17(30)14-12-10-8-2)26(4,23(18)32)25(34)27(20,5)35/h7-14,19-21,29,31,35H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16-/t19-,20-,21-,26-,27?,28+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 POOKHYNGUAZJAE-ZTHROODHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.20971797 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H32O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC=CC=CC(=O)C1C(C2C(=C(C=CC=CC)O)C(=O)C1(C(=O)C2(C)O)C)C3(C(=C(C(=O)O3)C)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C=C/C=C/C(=O)[C@@H]1[C@H]([C@H]2/C(=C(\C=C\C=C\C)/O)/C(=O)[C@@]1(C(=O)C2(C)O)C)[C@]3(C(=C(C(=O)O3)C)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.20971797 36 6 5 1 5 5 0 0 1 -1