6441377 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 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 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 15 15 16 16 17 18 19 19 20 20 20 21 21 21 22 22 24 24 24 9 11 14 23 17 24 23 6 7 25 26 12 27 28 8 13 9 29 30 31 11 14 19 16 15 32 33 34 35 18 20 21 17 36 18 37 22 38 39 40 41 42 43 44 23 45 46 47 48 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 7 5 13 8 29 9 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 6.3301 8.0901 4.5981 9.8602 4.5981 3.732 4.5981 5.4641 5.4641 7.1962 6.3301 3.732 3.732 7.1962 2.866 5.4641 5.4641 6.3301 8.0901 2.866 2 8.9962 8.9962 4.5981 5.2087 4.8101 3.1215 3.52 6.001 4.8535 5.252 4.269 3.422 3.1951 4.042 4.9272 6.3301 8.0829 3.486 2.866 2.246 1.69 1.4631 2.31 9.5319 3.9781 4.5981 5.2181 -1 -4.0347 -4 -4.0242 2 2.5 1 0.5 -0.5 -2.5 -2 3.5 0.5 -3.5 4 -2.5 -3.5 -4 -1.9653 5 3.5 -2.4792 -3.5208 -5 1.8923 2.5826 2.6077 1.9174 0.81 -0.3923 -1.0826 3.81 1.0369 0.19 -0.0369 -2.19 -4.62 -1.3454 5 5.62 5 4.0369 3.19 2.9631 -2.1671 -5 -5.62 -5 8 8 8 8 8 8 8 8 8 8 8 2 2 10 10 10 11 14 16 17 19 22 14 23 11 14 19 16 18 17 18 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 514 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371E0783800000000000000000000000000000000000000304000000000000000810000001A00000000000C04A09802320E80000400880220D208000208002020000888000608C80C272284311A823A20A5C01508A98780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2<I>E</I>)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-coumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-18-12-16(22-4)13-19-17(18)8-9-20(21)24-19/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WXUOSNJWDJOHGW-XNTDXEJSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 328.16745924 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H24O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 328.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCCC(=CCOC1=CC(=CC2=C1C=CC(=O)O2)OC)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC/C(=C/COC1=CC(=CC2=C1C=CC(=O)O2)OC)/C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 328.16745924 24 0 0 0 1 1 0 0 1 -1