441658 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 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 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 5 6 6 7 7 8 8 8 9 9 10 11 11 12 13 14 15 15 16 16 17 17 18 19 20 20 23 23 23 24 24 24 25 25 25 9 10 14 23 12 31 18 24 19 25 21 35 22 36 10 13 14 11 12 17 15 16 13 26 20 19 27 18 28 21 29 22 22 21 30 32 33 34 37 38 39 40 41 42 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 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 6.0682 4.3198 7.8003 10.3984 8.6663 2.5381 10.3984 5.2022 6.9343 5.2022 7.8003 6.9343 6.0682 4.3083 7.8003 8.6663 4.3083 9.5323 8.6663 3.4022 3.4022 9.5323 3.4597 10.3984 7.8003 6.0682 7.2634 8.6663 4.3154 2.8665 7.8003 3.7758 2.9263 3.1435 2 10.3984 11.0184 10.3984 9.7784 7.4903 7.2634 8.1103 -0.2723 2.7623 1.7277 0.2277 -2.7723 -0.2964 -1.7723 1.2277 0.2277 0.2277 -0.2723 1.2277 1.7277 1.7624 -1.2723 0.2277 -0.3069 -0.2723 -1.7723 1.2485 0.2069 -1.2723 3.2723 1.2277 -3.2723 2.3477 -1.5823 0.8477 -0.9269 1.5606 2.3477 3.8056 3.5885 2.739 0.0115 -2.3923 1.2277 1.8477 1.2277 -2.7354 -3.5823 -3.8092 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 8 9 10 11 11 12 14 15 16 17 18 19 20 9 10 10 13 14 12 17 15 16 13 20 19 18 21 22 22 21 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 420 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E078380000000000000000000000000000000000000034608000000000000091F400001A00000800000C048098023206C00006408802A05200020208002420000088014688C80D273686351A827963A5E0150BB987CAECFCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxy-3,5-dimethoxy-phenyl)-5-methoxy-chromenylium-3,7-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxy-1-benzopyrylium-3,7-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromenylium-3,7-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromenylium-3,7-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-methoxy-chromenylium-3,7-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxy-3,5-dimethoxy-phenyl)-5-methoxy-1-benzopyrylium-3,7-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H16O7/c1-22-13-6-10(19)7-14-11(13)8-12(20)18(25-14)9-4-15(23-2)17(21)16(5-9)24-3/h4-8H,1-3H3,(H2-,19,20,21)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GYLVPQXQQPMCKK-UHFFFAOYSA-O Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.09742788 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H17O7+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 89.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.09742788 25 0 0 0 0 0 0 0 1 -1