123834 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 6 6 5 7 6 7 7 5 6 8 9 10 11 12 13 1 1 1 1 2 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 2.866 3.732 4.5981 2 2 2.866 3.732 1.788 1.3894 1.3894 1.788 3.2646 2.4675 -1 0.5 -1 0.5 -0.5 1 -0.5 1.0826 0.3923 -0.3923 -1.0826 1.475 1.475 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71 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 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 0000037180603000000000000000000000000000000000000000240000000000000000000000001A00000000000800A080020008000004000800000008000000000000000000000000001000000000002000000100000400000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dioxan-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dioxan-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dioxan-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dioxan-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dioxan-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dioxan-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H6O3/c5-4-6-2-1-3-7-4/h1-3H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YFHICDDUDORKJB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 102.031694049 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H6O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 102.09 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COC(=O)OC1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COC(=O)OC1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 102.031694049 7 0 0 0 0 0 0 0 1 -1