969516 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 8 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 24 25 26 26 26 27 27 27 12 26 13 27 18 40 19 41 20 21 10 14 16 11 15 17 20 21 28 29 12 30 13 31 18 19 22 32 23 33 24 34 25 35 22 23 24 25 36 37 38 39 42 43 44 45 46 47 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 7 34 24 38 20 2 1 17 8 35 25 39 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 8.9282 2.866 10.6603 4.5981 5.4641 4.5981 8.0622 4.5981 6.3301 8.0622 3.732 8.9282 3.732 8.9282 5.4641 7.1962 4.5981 9.7942 4.5981 6.3301 5.4641 9.7942 5.4641 7.1962 5.4641 8.0622 2 6.5422 6.9407 7.5252 3.1951 8.9282 6.001 6.6592 4.0611 10.3312 6.001 7.7331 6.001 11.1972 5.135 8.3722 7.5252 7.7522 2.31 1.4631 1.69 5.655 -4.845 4.655 -5.845 1.655 0.155 3.155 -2.845 0.155 4.155 -3.345 4.655 -4.345 2.655 -3.345 2.655 -1.845 4.155 -4.845 1.155 -0.345 3.155 -4.345 1.655 -1.345 6.155 -4.345 -0.4276 0.2627 4.465 -3.035 2.035 -3.035 2.965 -1.535 2.845 -4.655 1.345 -1.655 4.345 -6.155 6.6919 6.465 5.6181 -3.8081 -4.035 -4.8819 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 10 11 12 13 14 15 18 19 10 14 11 15 12 13 18 19 22 23 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 507 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C048098023206800006008802A05200000208002020000888010688C80D26328E311A80702324C0110BB98780C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E,6E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,6-diene-3,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>E</I>,6<I>E</I>)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E,6E)-1,7-bis(3-methoxy-4-oxidanyl-phenyl)hepta-1,6-diene-3,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E,6E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,6-diene-3,5-dione InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VFLDPWHFBUODDF-FCXRPNKRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.12598835 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H20O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 93.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.12598835 27 0 0 0 2 2 0 0 1 -1