54742998 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 69 70 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 1 1 2 2 3 4 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 18 18 18 19 20 20 20 21 22 23 23 23 24 24 24 25 25 27 27 28 28 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 35 35 36 36 36 13 50 15 26 16 17 19 22 56 21 26 10 12 15 37 13 14 38 12 16 17 18 19 39 16 20 17 21 40 22 23 41 42 43 24 44 45 46 27 25 47 48 49 28 51 52 26 29 30 53 31 54 55 57 58 59 32 60 33 61 34 62 35 63 36 64 65 66 67 68 69 70 1 1 1 1 2 2 2 1 1 2 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 2 1 1 1 1 1 1 1 1 2 1 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 15 37 1 1 10 9 14 13 38 2 1 11 12 16 17 18 1 1 12 9 19 11 39 2 1 13 1 10 16 20 1 1 14 10 17 21 40 3 1 15 2 22 9 23 2 1 27 21 53 30 60 32 2 1 31 28 61 33 63 35 2 1 32 30 62 34 64 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 69 70 7.2062 6.4138 9.0382 11.4149 6.1829 8.8767 10.29 6.476 7.5184 8.8911 9.1499 7.1764 7.9133 10.29 7.0958 8.7793 10.5489 9.4087 6.2701 6.9474 10.79 8.0021 6.3644 5.4509 7.8802 6.8986 11.79 4.5446 8.6116 12.29 3.7255 13.29 2.8192 13.79 2 14.79 8.1106 8.6711 7.2175 9.8916 10.0076 9.5692 8.8099 6.7869 6.3485 7.1078 6.7873 5.911 5.9416 7.3667 5.0953 5.8893 12.1 4.9002 4.1062 9.4081 8.1887 9.065 9.0344 11.98 3.7795 13.6 2.7651 13.48 1.6444 1.4921 2.3556 14.79 15.41 14.79 2.8867 -1.8646 3.6456 1.3222 2.1315 -1.0711 -1.8758 -3.6456 -0.227 0.3651 1.331 0.7127 2.1796 -0.1438 -1.1333 2.6796 0.8222 2.2969 1.1354 1.9208 -1.0098 -1.5559 -0.4513 0.5618 -2.5484 -2.7392 -1.0098 0.9844 -3.2304 -1.8758 0.4108 -1.8758 0.8334 -2.7418 0.2599 -2.7418 -0.8367 -0.456 1.3314 -0.6188 2.1364 2.8958 2.4574 2.5197 1.7603 1.3219 0.0022 -0.0284 -0.9047 3.4856 0.0539 0.1234 -0.4728 1.4923 1.4228 -1.3904 -3.6839 -3.6533 -2.777 -2.4128 -0.2068 -1.3389 1.4511 -3.2788 0.7677 -0.0958 -0.248 -3.3618 -2.7418 -2.1218 5 5 6 5 6 3 5 9 10 11 12 13 14 15 37 38 18 19 1 21 23 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1140 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783C000000000000000000000000000001000000003060C0000000000000000000001A00000800000F448080000208000006008802A0D208020000002020000808014000480904120821000250000480000BA183CBEEF4EF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3S,4S,7R,8S)-5-[(2E,4E)-hexa-2,4-dienoyl]-7-[(E)-hex-4-enoyl]-3-hydroxy-8-[(2R)-3-hydroxy-2,4-dimethyl-5-oxo-2-furyl]-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,3S,4S,7R,8S)-3-hydroxy-8-[(2R)-3-hydroxy-2,4-dimethyl-5-oxo-2-furanyl]-1,3-dimethyl-5-[(2E,4E)-1-oxohexa-2,4-dienyl]-7-[(E)-1-oxohex-4-enyl]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>S</I>,4<I>S</I>,7<I>R</I>,8<I>S</I>)-5-[(2<I>E</I>,4<I>E</I>)-hexa-2,4-dienoyl]-7-[(<I>E</I>)-hex-4-enoyl]-3-hydroxy-8-[(2<I>R</I>)-3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl]-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,3S,4S,7R,8S)-5-[(2E,4E)-hexa-2,4-dienoyl]-7-[(E)-hex-4-enoyl]-3-hydroxy-8-[(2R)-3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl]-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,3S,4S,7R,8S)-8-[(2R)-2,4-dimethyl-3-oxidanyl-5-oxidanylidene-furan-2-yl]-5-[(2E,4E)-hexa-2,4-dienoyl]-7-[(E)-hex-4-enoyl]-1,3-dimethyl-3-oxidanyl-bicyclo[2.2.2]octane-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3S,4S,7R,8S)-5-[(2E,4E)-hexa-2,4-dienoyl]-7-[(E)-hex-4-enoyl]-3-hydroxy-8-[(2R)-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/C28H34O8/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/h7-11,13,18-21,31,35H,12,14H2,1-6H3/b9-7+,10-8+,13-11+/t18?,19-,20-,21-,26-,27+,28-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XJDPXHUEJFRDFJ-LGFSFVDUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.22536804 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H34O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=CCCC(=O)C1C(C2C(C(=O)C1(C(=O)C2(C)O)C)C(=O)C=CC=CC)C3(C(=C(C(=O)O3)C)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C=C/CCC(=O)[C@@H]1[C@H]([C@H]2C(C(=O)[C@@]1(C(=O)[C@@]2(C)O)C)C(=O)/C=C/C=C/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 2021.05.07 135 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.22536804 36 7 6 1 3 3 0 0 1 -1