51693669 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 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 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 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 18 19 19 19 20 20 20 21 21 22 23 23 24 24 25 25 25 26 26 26 9 17 8 36 11 22 16 17 22 8 9 14 27 10 28 11 29 12 15 30 13 31 13 16 19 17 21 18 20 18 32 33 34 35 37 38 39 40 41 23 24 42 25 26 43 44 45 46 47 48 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 8 14 9 27 2 1 8 2 7 10 28 1 1 9 1 7 11 29 1 1 10 8 15 12 30 2 1 11 3 13 9 31 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 5.0517 8.3206 4.5394 7.3378 5.0896 4.9248 6.6378 7.5388 5.7368 7.7613 5.5143 7.1378 6.1378 6.5018 8.6911 7.6876 5.5235 8.6456 5.7039 9.5266 7.2234 4.2446 3.2697 2.9749 2 3.6551 7.3248 7.4693 4.9172 8.4021 5.3095 9.1303 6.2625 5.4349 5.1453 8.8977 9.1859 10.0446 9.8672 7.0754 7.8188 2.848 2.138 1.3955 1.862 4.1096 4.0768 3.2006 -1.5043 -1.4074 0.4135 2.7378 -3.2802 2.1021 -1.2179 -0.784 -0.784 0.191 0.191 0.9728 0.9728 -2.2026 0.5427 1.801 -2.3792 1.5357 1.8738 -0.0068 -2.8949 1.3691 1.5916 2.5471 2.7697 3.2802 -1.7184 -1.4001 -0.5589 -0.3675 0.7762 1.9223 2.1428 2.4324 1.6048 -1.1809 -0.5248 -0.3474 0.5112 -3.497 -2.7221 1.1371 3.3741 2.9076 2.1652 2.8585 3.7347 3.7019 6 5 5 5 5 7 8 9 10 11 27 2 29 30 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 808 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000122000000000000000400000000800000001A00000800000D14A080020208000006008802A0D2080000000020000000080100004801141200210002500005C0000A2183CAECFCCE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3aS,4S,8aS,9R,9aR)-9-hydroxy-5,8-dimethyl-1-methylene-2,6-dioxo-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl] 3-methylbut-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-2-butenoic acid [(3aS,4S,8aS,9R,9aR)-9-hydroxy-5,8-dimethyl-1-methylene-2,6-dioxo-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3<I>a</I><I>S</I>,4<I>S</I>,8<I>a</I><I>S</I>,9<I>R</I>,9<I>a</I><I>R</I>)-9-hydroxy-5,8-dimethyl-1-methylidene-2,6-dioxo-4,8<I>a</I>,9,9<I>a</I>-tetrahydro-3<I>a</I><I>H</I>-azuleno[6,7-b]furan-4-yl] 3-methylbut-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3aS,4S,8aS,9R,9aR)-9-hydroxy-5,8-dimethyl-1-methylidene-2,6-dioxo-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl] 3-methylbut-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3aS,4S,8aS,9R,9aR)-5,8-dimethyl-1-methylidene-9-oxidanyl-2,6-bis(oxidanylidene)-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl] 3-methylbut-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methylbut-2-enoic acid [(3aS,4S,8aS,9R,9aR)-9-hydroxy-2,6-diketo-5,8-dimethyl-1-methylene-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22O6/c1-8(2)6-13(22)25-18-10(4)15-12(21)7-9(3)14(15)17(23)16-11(5)20(24)26-19(16)18/h6-7,14,16-19,23H,5H2,1-4H3/t14-,16+,17+,18-,19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SNZHVLUQMJWWPN-DZRGKWQISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.14163842 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=O)C2=C(C(C3C(C(C12)O)C(=C)C(=O)O3)OC(=O)C=C(C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=O)C2=C([C@@H]([C@@H]3[C@@H]([C@@H]([C@@H]12)O)C(=C)C(=O)O3)OC(=O)C=C(C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.14163842 26 5 5 0 0 0 0 0 1 -1