164901 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 29 8 8 8 6 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 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 16 17 17 17 5 15 9 17 15 6 10 11 7 8 7 19 18 9 20 12 13 21 14 22 15 23 16 24 16 25 26 27 28 29 1 1 1 1 2 1 2 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 6 4 19 7 5 18 3 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 29 7.1962 7.1962 8.9282 3.732 6.3301 4.5981 5.4641 6.3301 7.1962 3.732 2.866 8.0622 2.866 2 8.0622 2 8.0622 5.4641 4.5981 5.7932 4.269 2.866 8.5991 2.866 1.4631 1.4631 8.3722 8.5991 7.7522 -1 2 -1 -1 -0.5 -0.5 -1 0.5 1 -2 -0.5 0.5 -2.5 -1 -0.5 -2 2.5 -1.62 0.12 0.81 -2.31 0.12 0.81 -3.12 -0.69 -2.31 1.9631 2.81 3.0369 8 8 8 8 8 1 8 8 8 8 8 8 8 1 1 4 4 5 6 8 9 10 11 12 13 14 5 15 10 11 8 7 9 12 13 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 371 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000304000000000000000010000001A00000000000C04809802320880000400880220D208000208002020000888000000C808242280311082300020800008A9070080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-styryl-pyran-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-(2-phenylethenyl)-2-pyranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-(2-phenylethenyl)pyran-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-(2-phenylethenyl)pyran-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-(2-phenylethenyl)pyran-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-styryl-pyran-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DKKJNZYHGRUXBS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.078644241 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H12O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=O)OC(=C1)C=CC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=O)OC(=C1)C=CC2=CC=CC=C2 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 2021.10.14 228.078644241 17 0 0 0 1 0 1 0 1 -1