5281078 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 56 57 58 59 60 61 62 8 8 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 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 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 21 21 21 22 22 23 23 25 25 25 25 26 27 27 27 28 28 28 30 30 30 31 31 31 12 13 22 24 18 29 19 31 20 59 24 29 9 10 11 12 32 33 13 34 35 18 36 37 38 39 40 41 16 17 22 19 20 21 20 24 19 27 42 43 23 44 45 46 47 26 48 26 28 49 50 30 51 52 53 29 54 55 56 57 58 60 61 62 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 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 23 21 48 26 30 25 2 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 56 57 58 59 60 61 62 2 15.6542 6.3301 11.5263 13.2583 15.3812 7.1962 3.732 3.732 2.866 4.5981 2.866 2 14.1244 12.3923 14.1244 13.2583 5.4641 12.3923 13.2583 11.5263 15.0706 10.6603 15.0706 8.9282 9.7942 13.2583 8.0622 7.1962 9.7942 11.5263 3.9441 4.3426 3.2646 2.4675 4.9966 4.1996 2.4675 3.2646 1.788 1.3894 5.0656 5.8626 11.9248 11.1278 14.8195 15.608 10.6603 8.5297 9.3267 12.6383 13.2583 13.8783 8.4607 7.6636 10.4142 9.7942 9.1742 12.7214 10.9063 11.5263 12.1463 -0.655 -0.155 0.845 -1.155 1.845 1.6002 -0.655 0.345 -0.655 0.845 0.845 -1.155 0.345 -0.655 0.345 0.345 -1.155 0.345 -0.655 0.845 0.845 -0.9597 0.345 0.6497 0.345 0.845 -2.155 0.845 0.345 1.845 -2.155 -1.2376 -0.5473 1.32 1.32 1.32 1.32 -1.63 -1.63 0.9276 0.2373 -0.1299 -0.1299 1.32 1.32 -1.5266 -1.269 -0.275 -0.1299 -0.1299 -2.155 -2.775 -2.155 1.32 1.32 1.845 2.465 1.845 2.155 -2.155 -2.775 -2.155 8 8 8 8 8 8 14 14 15 15 16 17 16 17 19 20 20 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 646 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38000000000000000000000000000001200000003C4000000000000048010000001E00000800000C04E19806020E83000600880220D208000208002420000088010C08C80E273686351A83716025E01598B907CAECFCCEE000030800180000C000061000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-morpholin-4-ylethyl (<I>E</I>)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1<I>H</I>-2-benzofuran-5-yl)-4-methylhex-4-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-morpholin-4-ylethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-morpholin-4-ylethyl (E)-6-(6-methoxy-7-methyl-4-oxidanyl-3-oxidanylidene-1H-2-benzofuran-5-yl)-4-methyl-hex-4-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid 2-morpholinoethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RTGDFNSFWBGLEC-SYZQJQIISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 433.21005233 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H31NO7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 433.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)OCCN3CCOCC3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 433.21005233 31 0 0 0 1 1 0 0 1 -1