5796 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 8 8 8 8 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 20 21 21 21 7 8 7 9 11 15 10 19 12 19 18 20 16 22 11 23 24 13 14 12 13 25 26 17 27 17 30 18 28 29 31 32 33 34 35 36 37 38 21 39 40 41 42 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 2 16 22 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 8.9282 10.6603 6.3301 14.2045 14.2045 3.732 9.7942 8.0622 11.5263 13.2583 7.1962 13.2583 12.3923 11.5263 5.4641 9.7942 12.3923 4.5981 14.7882 2.866 2 9.2573 7.6636 8.4607 7.5947 6.7976 12.3923 5.8626 5.0656 10.9893 9.1742 9.7942 10.4142 12.3923 4.1996 4.9966 15.249 15.249 2.4675 3.2646 2.31 1.4631 1.69 1 1 0.5 0.8047 -0.8047 1 0.5 0.5 0.5 0.5 1 -0.5 1 -0.5 1 -0.5 -1 0.5 -0 0.5 1 0.19 0.0251 0.0251 1.475 1.475 1.62 1.475 1.475 -0.81 -0.5 -1.12 -0.5 -1.62 0.0251 0.0251 -0.4147 0.4147 0.0251 0.0251 1.5369 1.31 0.4631 3 8 8 8 8 8 8 7 9 9 10 10 12 14 16 13 14 12 13 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 275 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703800000000000000000000000000000120000000300000000000000048010000001A00000000000804B09003320E800004008000204200000208002020000888000688881D272284311AA23822A5C0150EA807C0600C0001000008000040000200001000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[1-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1,3-benzodioxole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[1-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1,3-benzodioxole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[1-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1,3-benzodioxole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[1-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1,3-benzodioxole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[1-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1,3-benzodioxole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[1-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-1,3-benzodioxole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H22O6/c1-3-16-6-7-17-8-9-18-12(2)21-13-4-5-14-15(10-13)20-11-19-14/h4-5,10,12H,3,6-9,11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WABPPBHOPMUJHV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.14163842 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H22O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOCCOCCOC(C)OC1=CC2=C(C=C1)OCO2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOCCOCCOC(C)OC1=CC2=C(C=C1)OCO2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.14163842 21 1 0 1 0 0 0 0 1 -1