4369759 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 7 6 6 6 6 6 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 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 14 14 14 14 15 16 16 17 17 17 18 18 18 19 19 21 21 22 22 23 23 24 24 25 8 10 7 13 9 10 13 20 12 15 34 8 9 26 11 27 28 29 16 30 12 31 13 15 17 32 33 19 21 22 18 35 36 20 37 38 20 39 23 40 24 41 25 42 25 43 44 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 7 2 8 9 26 3 1 8 1 7 11 27 3 1 10 1 3 16 30 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 6.358 4.5981 7.2641 2.866 4.5981 2.866 5.4641 5.4641 6.358 7.2641 4.5981 3.732 3.732 2 2.866 8.1282 2 2.866 3.732 3.732 8.9962 8.1244 9.8602 8.9884 9.8564 5.4593 5.4593 5.9534 6.7517 7.2605 4.5981 1.3894 1.788 2.3291 1.788 1.3894 3.2646 2.4675 4.269 8.9985 7.5862 10.3984 8.986 10.3921 -0.448 -2.4827 -2.0035 -2.4827 2.5173 -0.4827 -1.9827 -0.9827 -2.5173 -0.9619 -0.4827 -0.9827 -1.9827 1.0173 0.5173 -0.4585 2.0173 2.5173 1.0173 2.0173 -0.9552 0.5415 -0.4518 1.0448 0.5481 -2.6026 -0.3627 -2.9871 -2.9964 -0.3419 0.1373 1.125 0.4347 -0.7927 2.5999 1.9097 2.9923 2.9923 0.7073 -1.5752 0.8494 -0.7598 1.6648 0.8602 3 3 3 8 8 8 8 8 8 7 8 10 16 16 21 22 23 24 9 11 16 21 22 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 605 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3800000000000000000000000000000000000000344081000000000000810000001E00100000000C1CB19803300882C004008802A4D248000200002002000888018008C81B263280B138A7300025D0019EA9C798C1200E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(3-oxocyclohexen-1-yl)amino]-2-phenyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(3-oxo-1-cyclohexenyl)amino]-2-phenyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(3-oxocyclohexen-1-yl)amino]-2-phenyl-4<I>a</I>,8<I>a</I>-dihydro-4<I>H</I>-pyrano[3,2-d][1,3]dioxin-6-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(3-oxocyclohexen-1-yl)amino]-2-phenyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(3-oxidanylidenecyclohexen-1-yl)amino]-2-phenyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(3-ketocyclohexen-1-yl)amino]-2-phenyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-6-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H19NO5/c21-14-8-4-7-13(9-14)20-15-10-16-17(24-18(15)22)11-23-19(25-16)12-5-2-1-3-6-12/h1-3,5-6,9-10,16-17,19-20H,4,7-8,11H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WIDOMGFQDHPMIW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.12632271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H19NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CC(=CC(=O)C1)NC2=CC3C(COC(O3)C4=CC=CC=C4)OC2=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CC(=CC(=O)C1)NC2=CC3C(COC(O3)C4=CC=CC=C4)OC2=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 73.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.12632271 25 3 0 3 0 0 0 0 1 -1