16745542 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 8 8 8 8 8 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 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 14 15 15 15 16 16 17 17 18 19 19 20 21 21 21 22 23 23 23 24 24 24 25 25 25 11 12 11 20 22 13 14 7 8 11 26 9 27 28 10 29 30 10 31 32 33 34 13 14 15 16 18 35 36 37 17 22 18 19 38 20 39 21 23 40 41 42 24 43 44 25 45 46 47 48 49 1 1 2 1 1 2 2 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 13 14 15 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 45 46 47 48 49 5.0388 5.0388 9.5709 6.9049 5.1728 3.5388 2.9511 2.9511 2 2 4.5388 6.0388 6.9049 6.0388 5.5388 7.7709 7.7709 6.9049 8.6648 9.5709 10.435 8.6648 11.3029 12.167 13.035 3.8203 3.488 2.6989 2.6989 3.488 1.8711 1.3834 1.3834 1.8711 5.0019 5.2288 6.0758 6.9049 8.6577 10.8317 10.0346 8.6577 10.9062 11.7033 12.5637 11.7667 12.727 13.5731 13.3429 0.0987 -1.6334 0.0779 -1.4013 1.5987 -0.7673 0.0417 -1.5764 -0.2673 -1.2673 -0.7673 0.0987 -0.4013 1.0987 -0.7673 0.0987 1.0987 1.5987 1.6334 1.1195 1.6228 -0.436 1.1262 1.6295 1.1329 -1.3198 0.3517 0.6081 -2.1428 -1.8864 0.3391 -0.3321 -1.2025 -1.8738 -0.4573 -1.3043 -1.0773 2.2187 2.2533 2.0993 2.0962 -1.0559 0.6497 0.6528 2.106 2.1029 0.5947 0.8249 1.671 3 12 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 691 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000180000000204000000000000000800000001A00000000000D44A080020208000004008802A0D2080200080020200000080140004808001208010402000004C00008818388C8000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-butyl-7-methyl-6,8-dioxo-isochromen-7-yl) cyclopentanecarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclopentanecarboxylic acid (3-butyl-7-methyl-6,8-dioxo-2-benzopyran-7-yl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-butyl-7-methyl-6,8-bis(oxidanylidene)isochromen-7-yl] cyclopentanecarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclopentanecarboxylic acid (3-butyl-6,8-diketo-7-methyl-isochromen-7-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H24O5/c1-3-4-9-15-10-14-11-17(21)20(2,18(22)16(14)12-24-15)25-19(23)13-7-5-6-8-13/h10-13H,3-9H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DFLRUMRQZKFKRX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.16237386 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H24O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C3CCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C3CCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.16237386 25 1 0 1 0 0 0 0 1 -1