54645986 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 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 8 7 7 6 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 20 21 22 22 22 23 23 23 24 24 25 25 26 26 26 27 27 27 11 12 9 14 16 41 19 24 25 19 22 23 20 26 27 9 10 13 28 11 29 12 30 31 16 32 15 33 14 17 18 19 34 35 36 37 20 38 21 39 21 40 24 42 43 25 44 45 46 47 48 49 50 51 52 53 54 55 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 10 13 28 1 1 9 2 11 8 29 2 1 11 1 16 9 32 2 1 12 1 10 15 33 1 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 45 46 47 48 49 50 51 52 53 54 55 8.378 5.8507 8.9488 10.014 11.7001 10.3676 2.9789 6.3507 6.6597 7.0356 7.6751 8.0562 5.3507 5.0417 8.7224 7.9731 4.6657 4.0263 9.7014 3.6452 3.3233 10.0549 11.3466 10.7212 12.0128 2 3.2916 5.999 6.83 6.5057 7.262 8.2803 8.6629 8.1954 8.9525 7.9443 7.3582 4.8641 3.8415 2.7174 9.1335 9.5086 9.6714 11.8736 11.1165 10.1942 10.9512 12.5591 12.3964 2.1266 1.3931 1.8734 2.7027 3.4855 3.8805 0.7196 1.8438 2.6621 0.1372 -3.0498 -1.5583 -1.0168 0.305 1.2561 -0.4797 1.4883 -0.271 0.305 1.2561 -1.0168 2.4429 -0.4797 1.4883 -0.8126 -0.271 0.7196 -2.5082 -1.3542 -3.2539 -2.0999 -0.8126 -1.9666 -0.4688 2.0888 -0.8015 -1.057 1.6231 -0.1433 -1.3433 -1.5925 3.0622 2.522 -1.0671 2.0801 0.8509 3.2539 -2.215 -2.9953 -1.0277 -0.7784 -3.5804 -3.8296 -2.3931 -1.6128 -0.2057 -0.686 -1.4196 -2.1605 -2.5555 -1.7728 6 6 6 6 8 8 8 8 8 8 8 9 11 12 13 13 14 17 18 20 28 29 16 15 14 17 18 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 525 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001200000003C4880000000000048010000001E00000800000D1CE1980632C6830006008802255250008208002122000888010E6C880F3636C4B19B877828E7E611DBE807F8F8FF8E80400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-1-morpholino-ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-1-(4-morpholinyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1<I>S</I>,3<I>S</I>,4<I>a</I><I>S</I>,9<I>a</I><I>R</I>)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4<I>a</I>,9<I>a</I>-tetrahydro-1<I>H</I>-pyrano[3,4-b][1]benzofuran-3-yl]-1-morpholin-4-ylethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-1-morpholin-4-ylethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-1-morpholin-4-yl-ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-methylol-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b]benzofuran-3-yl]-1-morpholino-ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H28N2O5/c1-21(2)13-3-4-17-15(9-13)16-10-14(26-18(12-23)20(16)27-17)11-19(24)22-5-7-25-8-6-22/h3-4,9,14,16,18,20,23H,5-8,10-12H2,1-2H3/t14-,16-,18-,20+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DDTRWXBYMDYHEQ-PFSLXQJOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.19982200 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H28N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC2=C(C=C1)OC3C2CC(OC3CO)CC(=O)N4CCOCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC2=C(C=C1)O[C@@H]3[C@H]2C[C@H](O[C@H]3CO)CC(=O)N4CCOCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.19982200 27 4 4 0 0 0 0 0 1 -1