70627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 8 9 9 9 10 5 10 6 15 8 16 7 6 9 7 8 10 11 12 13 14 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 4.5981 3.732 2 2 4.5981 3.732 2.866 2.866 5.4641 3.732 5.7741 6.001 5.1541 3.732 4.269 2 -0.845 1.655 -1.345 0.655 0.155 0.655 0.155 -0.845 0.655 -1.345 0.1181 0.965 1.1919 -1.965 1.965 -1.965 8 8 8 8 8 8 1 1 5 6 7 8 5 10 6 7 8 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 236 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 0000037180603800000000000000000000000000000000000000200000000000000000000000001A00000800000804A080020200000006008800805200020008002020000008004000480000000000000040000140000801820000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dihydroxy-2-methyl-pyran-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dihydroxy-2-methyl-4-pyranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dihydroxy-2-methylpyran-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dihydroxy-2-methylpyran-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3,5-bis(oxidanyl)pyran-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,5-dihydroxy-2-methyl-pyran-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H6O4/c1-3-5(8)6(9)4(7)2-10-3/h2,7-8H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SSSNQLHKSUJJTE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 142.02660867 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H6O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 142.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)C(=CO1)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)C(=CO1)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 142.02660867 10 0 0 0 0 0 0 0 1 -1