12940701 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 16 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 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 2 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 14 16 16 17 17 17 18 18 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 15 16 12 17 12 15 20 21 7 8 9 10 8 11 29 12 30 31 32 33 34 35 36 13 37 14 15 16 38 39 40 41 18 42 43 19 20 21 44 45 22 23 46 47 24 25 26 48 27 49 28 50 28 51 52 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 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 6 11 8 29 2 1 8 6 7 12 30 1 1 11 7 37 13 14 15 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 12.2842 6.897 8.2983 12.563 3.8366 8.5839 9.3929 8.4793 9.1716 7.5894 10.3874 7.8916 10.9752 10.6662 11.9752 11.4752 6.3092 5.3147 4.6456 4.8147 3.732 2.866 2.866 3.732 2 3.732 2 2.866 9.4899 8.8695 9.6732 9.5361 8.6701 7.6542 6.9727 7.5245 10.6396 10.3562 10.0998 11.8901 11.0603 6.1384 6.8665 4.7745 5.0669 2.654 2.2554 4.269 1.4631 4.269 1.4631 2.866 3.3599 0.5932 -0.4249 1.5999 0.5468 2.2922 1.7044 1.2977 3.1012 2.3967 1.5999 0.4886 2.4089 3.3599 2.4089 3.9477 -0.2158 -0.1113 -0.8545 0.7547 -0.4477 -0.9477 -1.9477 -2.4477 -2.4477 -3.4477 -3.4477 -3.9477 1.092 0.8158 2.7368 3.6028 3.4656 3.0133 2.4615 1.7801 1.0335 3.8969 3.1078 4.4085 4.4085 -0.8118 -0.4876 -1.4609 1.3211 -0.3651 -1.0554 -2.1377 -2.1377 -3.7577 -3.7577 -4.5677 8 8 5 5 8 8 8 8 8 8 8 8 8 5 5 7 8 18 18 19 23 23 24 25 26 27 20 21 11 12 19 20 21 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 635 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E078380040000000000000000000180000012240000030000000000000000001C000001A04000000000F04A4D802B20C800004488802A8D288000208002420100888010608C80C2736A4351A823920A5E01128A987CAC8E08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-benzyl-3-furyl)methyl (1R,3S)-2,2-dimethyl-3-[(E)-(2-oxotetrahydrothiophen-3-ylidene)methyl]cyclopropanecarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3S)-2,2-dimethyl-3-[(E)-(2-oxo-3-thiolanylidene)methyl]-1-cyclopropanecarboxylic acid [5-(phenylmethyl)-3-furanyl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-benzylfuran-3-yl)methyl (1<I>R</I>,3<I>S</I>)-2,2-dimethyl-3-[(<I>E</I>)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-benzylfuran-3-yl)methyl (1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(phenylmethyl)furan-3-yl]methyl (1R,3S)-2,2-dimethyl-3-[(E)-(2-oxidanylidenethiolan-3-ylidene)methyl]cyclopropane-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3S)-3-[(E)-(2-ketotetrahydrothiophen-3-ylidene)methyl]-2,2-dimethyl-cyclopropanecarboxylic acid (5-benzyl-3-furyl)methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UGWALRUNBSBTGI-ZKMZRDRYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.13953042 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H24O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(C1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C=C4CCSC4=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1([C@H]([C@H]1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)/C=C/4\CCSC4=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.13953042 28 2 2 0 1 1 0 0 1 -1