3084655 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 8 8 8 8 8 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 2 2 3 4 4 5 5 6 6 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 18 18 18 9 10 7 14 11 16 27 17 28 7 9 11 8 10 12 19 20 13 15 16 21 17 22 15 18 23 17 24 25 26 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 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 5.5301 5.5141 8.1663 2 2 6.3961 5.5301 4.6641 6.3961 4.6641 7.3062 3.7702 3.7702 6.4121 7.3142 2.8641 2.8641 6.4082 6.6082 7.0067 3.7773 3.7773 7.8523 7.0282 6.4059 5.7882 2.0024 2.0024 -1.9626 1.079 -0.4657 0.0616 -1.9867 -0.4626 0.0374 -0.4626 -1.4626 -1.4626 0.0443 0.0721 -1.9972 1.6067 1.0859 -0.4417 -1.4834 2.6067 -2.0452 -1.3549 0.6921 -2.6172 1.3938 2.6091 3.2267 2.6043 0.6816 -2.6067 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 8 8 10 11 12 13 14 16 7 14 7 11 10 12 13 15 16 17 15 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 450 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000304080000000000000810000001A00000800000C04A098023206800006008802A05200000208002020000088010688C80D272686311A827821A5E01509B907C0E03C0E21000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8,9-dihydroxy-2-methyl-5H-pyrano[3,2-c]chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8,9-dihydroxy-2-methyl-5H-pyrano[3,2-c][1]benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8,9-dihydroxy-2-methyl-5<I>H</I>-pyrano[3,2-c]chromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8,9-dihydroxy-2-methyl-5H-pyrano[3,2-c]chromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-8,9-bis(oxidanyl)-5H-pyrano[3,2-c]chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8,9-dihydroxy-2-methyl-5H-pyrano[3,2-c]chromen-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H10O5/c1-6-2-9(14)8-5-17-12-4-11(16)10(15)3-7(12)13(8)18-6/h2-4,15-16H,5H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QZZUHPUWIRSQPB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.05282342 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H10O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=O)C2=C(O1)C3=CC(=C(C=C3OC2)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=O)C2=C(O1)C3=CC(=C(C=C3OC2)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.05282342 18 0 0 0 0 0 0 0 1 -1