441697 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 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 14 15 15 16 18 18 19 19 20 21 21 9 10 13 28 14 29 16 30 17 31 20 32 22 33 9 12 14 15 11 13 18 19 13 23 16 17 24 17 20 25 21 26 22 22 27 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 2 1 1 1 1 2 1 2 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 6.029 7.7991 4.269 2.5369 2.5369 8.6555 10.3914 5.135 5.135 6.935 7.7991 6.029 6.935 4.269 4.269 3.403 3.403 7.7953 8.6671 8.6594 9.5312 9.5273 6.0218 4.269 7.2571 8.6694 10.0693 7.7967 3.732 2 2.5369 9.1912 10.9295 -0.2699 1.7889 2.7648 1.7648 -0.2352 -2.7627 -1.7694 1.2648 0.2648 0.244 -0.2594 1.7994 1.2856 1.7648 -0.2352 1.2648 0.2648 -1.2594 0.2373 -1.7627 -0.2661 -1.266 2.4194 -0.8552 -1.5673 0.8573 0.0419 2.4089 3.0748 1.4548 -0.8552 -3.0748 -1.4615 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 18 19 20 21 9 10 9 12 14 15 13 18 19 13 16 17 17 20 21 22 22 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 392 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 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C070380000000000000000000000000000000000000034608000000000000091F400001A00000800000C048098003006C00006408802A05200020208002420000888014688C80D273686351A827963A5E0150BB987CAECFCCE21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)chromenylium-3,5,6,7-tetrol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-1-benzopyrylium-3,5,6,7-tetrol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)chromenylium-3,5,6,7-tetrol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)chromenylium-3,5,6,7-tetrol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3,4-bis(oxidanyl)phenyl]chromenylium-3,5,6,7-tetrol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dihydroxyphenyl)-1-benzopyrylium-3,5,6,7-tetrol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H10O7/c16-8-2-1-6(3-9(8)17)15-11(19)4-7-12(22-15)5-10(18)14(21)13(7)20/h1-5H,(H5-,16,17,18,19,20,21)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PWDAKBACEAGRSH-UHFFFAOYSA-O Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.05047769 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H11O7+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 122 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.05047769 22 0 0 0 0 0 0 0 1 -1