264743 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 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 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 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 22 22 23 24 24 25 25 25 26 26 8 9 10 20 15 21 14 23 20 21 23 9 11 13 10 27 12 28 15 29 30 14 16 31 32 33 34 17 35 18 36 20 22 19 37 38 19 39 21 40 41 24 25 26 42 43 44 45 46 1 1 1 1 1 1 1 1 2 2 2 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 2 1 1 1 1 1 1 2 1 1 1 1 1 8 1 9 11 13 3 1 9 1 8 10 27 3 1 10 2 12 9 28 2 1 12 10 14 16 31 1 1 14 4 17 12 35 2 1 15 3 18 11 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 6.2621 3.5836 8.6152 5.3958 2 8.5505 7.1279 6.2619 5.3958 4.5298 7.1279 4.5298 7.1279 5.3958 7.9939 3.5836 6.2619 7.9939 7.1279 3 8.1158 3.2729 6.2619 6.2619 7.1279 5.3958 5.0858 4.5298 6.7294 7.5264 4.5298 7.4379 7.6648 6.8179 5.9328 8.549 5.8633 6.6604 8.5309 3.687 2.6663 7.4379 7.6648 6.8179 5.3958 4.8589 -2.7502 -2.0545 -0.9677 0.7502 -1.2498 0.7978 0.7502 -1.7498 -2.2498 -1.7498 -2.2498 -0.7498 -1.2498 -0.2498 -1.7498 -0.445 -0.7498 -0.7498 -0.2498 -1.2498 -0.1028 0.5055 1.2502 2.2502 2.7502 2.7502 -2.7867 -2.5998 -2.7247 -2.7247 0.1002 -1.7867 -0.9398 -0.7128 0.0602 -2.3935 -1.2247 -1.2247 -0.4398 0.9669 0.6333 2.2133 3.0602 3.2872 3.3702 2.4402 3 3 6 5 5 5 8 9 10 12 14 15 13 1 28 31 4 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 779 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000001200000122000000000000000000000000800000001A00000000000D54A08002020800000400880220D2080000000020000000080100004801041200210002100005C0000A2183CAECFCCE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,6S,10R,11S)-3-methyl-9-methylene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-2-propenoic acid [(1R,6S,10R,11S)-3-methyl-9-methylene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1<I>R</I>,6<I>S</I>,10<I>R</I>,11<I>S</I>)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.0<SUP>3,5</SUP>.0<SUP>6,10</SUP>]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,6S,10R,11S)-3-methyl-9-methylidene-8,14-bis(oxidanylidene)-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylacrylic acid [(1R,6S,10R,11S)-8,14-diketo-3-methyl-9-methylene-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H20O7/c1-8(2)16(20)24-12-6-10-5-11(23-18(10)22)7-19(4)15(26-19)14-13(12)9(3)17(21)25-14/h5,11-15H,1,3,6-7H2,2,4H3/t11-,12-,13+,14-,15?,19?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WIQOUTANBFOBPB-WILRRUMQSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.12090297 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H20O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)C(=O)OC1CC2=CC(CC3(C(O3)C4C1C(=C)C(=O)O4)C)OC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)C(=O)O[C@H]1CC2=C[C@@H](CC3(C(O3)[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.12090297 26 6 4 2 0 0 0 0 1 -1