8369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 8 8 9 4 9 5 15 7 5 6 7 10 11 12 8 9 13 14 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 4.5981 3.732 2 4.5981 3.732 5.4641 2.866 2.866 3.732 5.7741 6.001 5.1541 2.3291 3.732 4.269 -1.155 1.345 0.345 -0.155 0.345 0.345 -0.155 -1.155 -1.655 -0.1919 0.655 0.8819 -1.465 -2.275 1.655 8 8 8 8 8 8 1 1 4 5 7 8 4 9 5 7 8 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 200 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 0000037180603000000000000000000000000000000000000000200000000000000000000000001A00000800000804A080020200000006008800A05200020008002020000808004000480000000000000040000040000801820000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-2-methyl-pyran-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-2-methyl-4-pyranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-2-methylpyran-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-2-methylpyran-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-oxidanyl-pyran-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-2-methyl-pyran-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XPCTZQVDEJYUGT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 126.031694049 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H6O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 126.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)C=CO1)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)C=CO1)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 126.031694049 9 0 0 0 0 0 0 0 1 10