37839 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 17 14 17 4 5 6 12 6 11 14 7 8 18 19 20 10 13 21 9 22 23 10 15 16 24 25 13 17 26 27 28 29 30 31 32 33 34 35 36 37 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 6 12 1 1 4 3 6 11 14 1 1 5 3 8 7 18 2 1 7 5 10 13 21 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 7.5709 7.5709 5.2049 6.0709 4.3388 6.0712 4.3388 3.3926 2.809 3.3926 6.0709 4.3388 5.2049 7.0709 2 2 6.5709 5.075 5.859 6.6817 4.2489 2.8552 3.6437 3.6437 2.8552 4.0288 3.8019 4.6489 5.2049 7.3809 2.3644 1.4984 1.6356 1.6356 1.4984 2.3644 6.2609 -1.5673 1.1648 -1.2013 -0.7013 -0.7013 -1.7017 0.2987 -1.006 -0.2013 0.6035 0.2987 -1.7013 0.7987 -0.7013 0.3865 -0.789 1.1648 -0.2763 -2.2843 -1.8093 1.144 -1.3152 -1.5729 1.1704 0.9127 -1.1643 -2.0113 -2.2382 1.4187 -0.1643 0.8881 0.751 -0.1151 -0.2875 -1.1535 -1.2906 1.7017 5 5 6 6 3 4 5 7 12 14 18 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 434 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000001800000180000000200000000400000040000000001A00000000000F00A080020200000000008802285280000000002000000008010000480000120001000000000080000801830988C08F80000000000000000000000000000001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarboxaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>a</I><I>S</I>,3<I>a</I><I>S</I>,6<I>a</I><I>S</I>,6<I>b</I><I>R</I>)-5,5,6<I>b</I>-trimethyl-3<I>a</I>,4,6,6<I>a</I>-tetrahydro-1<I>H</I>-cyclopropa[e]indene-1<I>a</I>,2-dicarbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cycloprop[e]indene-1a,2-dicarbaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PJAAESPGJOSQGZ-DZGBDDFRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.146329876 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H20O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(CC2C=C(C3(CC3(C2C1)C)C=O)C=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@]12C[C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)C=O)C=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 34.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 232.146329876 17 4 4 0 0 0 0 0 1 -1