10953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 4 5 8 9 6 10 11 7 12 13 14 15 1 1 2 1 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 3.732 2 3.732 4.5981 2.866 4.5981 2.866 4.1306 3.3335 5.2087 4.8101 2.654 2.2554 4.8101 5.2087 -1 -1 1 0.5 0.5 -0.5 -0.5 1.475 1.475 0.3923 1.0826 1.0826 0.3923 -1.0826 -0.3923 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371C0603000000000000000000000000000000000000000240000000000000000000000001A00000000000800A080020008000004000800009008000000000000000000010000000000120000000200000400000000008804000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrahydropyran-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-oxanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxan-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxan-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 oxan-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrahydropyran-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OZJPLYNZGCXSJM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 100.052429494 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H8O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 100.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCOC(=O)C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCOC(=O)C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 100.052429494 7 0 0 0 0 0 0 0 1 -1