6436015 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 17 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 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 2 2 3 3 4 5 6 7 7 7 8 9 9 10 10 11 12 12 12 12 13 13 13 15 15 15 16 16 17 18 18 19 20 20 20 21 21 22 22 22 23 23 24 25 26 26 26 27 27 27 14 7 25 17 19 8 11 25 8 11 13 9 10 17 14 16 14 15 18 20 28 29 30 31 22 32 33 19 34 36 21 35 23 37 38 39 24 26 40 41 42 24 43 44 27 45 46 47 48 49 50 1 1 1 1 1 2 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 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 7 2 11 8 13 2 1 12 15 18 20 28 1 1 18 12 35 21 26 24 2 1 23 19 43 24 44 21 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 5.366 3.5 8.0321 5.366 3.634 3.5 4.5 5.366 6.232 6.232 4.5 12.3602 4 5.366 13.2282 7.126 7.126 11.4961 8.0321 12.3564 10.6282 14.0923 8.8962 9.7641 3 10.6243 2 12.896 3.4631 3.69 4.5369 12.8315 13.6285 7.1188 11.4985 7.1188 12.9764 12.354 11.7364 14.4043 14.628 13.7802 8.8938 9.7665 11.2443 10.6219 10.0043 2 1.38 2 2.0973 -0.4027 -0.4235 -1.9027 1.0973 -2.1348 -0.4027 -0.9027 -0.4027 0.5973 0.5973 1.1348 -1.2688 1.0973 0.6381 1.1319 -0.9374 0.6314 0.6181 2.1348 1.1281 1.1415 1.1214 0.6248 -1.2688 2.1281 -1.2688 1.4468 -0.9587 -1.8057 -1.5788 0.1616 0.1647 1.7519 0.0115 -1.5573 2.1372 2.7548 2.1324 0.6057 1.4535 1.6772 1.7414 0.0048 2.1305 2.7481 2.1257 -0.6487 -1.2688 -1.8888 5 5 7 12 2 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 841 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800040000000000000000000000000000000000204000000000000000800000001A02000000000D46A080020208000004008802A0D2080200080020200008080140024848041209210402100004C00008A1838888000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-isochromen-7-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2-benzopyran-7-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(7<I>R</I>)-5-chloro-3-[(1<I>E</I>,3<I>E</I>,5<I>S</I>)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(7R)-5-chloranyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-bis(oxidanylidene)isochromen-7-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6,8-diketo-7-methyl-isochromen-7-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SWJLTKXURNHVHE-UPWXJBBJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.1234015 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H23ClO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CO1)(C)OC(=O)C)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.1234015 27 2 2 0 2 2 0 0 1 -1