9895264 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 18 19 19 21 21 21 22 22 22 23 23 23 24 24 24 7 32 13 21 14 22 17 23 20 24 18 40 8 9 25 10 26 27 11 12 15 16 14 28 13 29 17 17 18 30 19 31 20 20 33 34 35 36 37 38 39 41 42 43 44 45 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 9 8 25 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 3.732 2.866 6.3301 4.5981 5.4641 7.1962 4.5981 5.4641 4.5981 5.4641 5.4641 3.732 3.732 5.4641 6.3301 4.5981 4.5981 6.3301 4.5981 5.4641 2 7.1962 3.732 4.5981 4.5981 5.6762 6.0747 6.001 3.1951 6.8671 4.0611 3.1951 4.0611 2.31 1.4631 1.69 7.5062 7.7331 6.8862 7.7331 3.422 3.1951 4.042 4.9081 4.0611 4.2881 0.25 -3.25 -3.25 -4.25 4.25 3.25 -0.25 0.25 -1.25 1.25 -1.75 -1.75 -2.75 -2.75 1.75 1.75 -3.25 2.75 2.75 3.25 -2.75 -2.75 -4.75 4.75 0.37 -0.3326 0.3577 -1.44 -1.44 1.44 1.44 -0.06 3.06 -2.2131 -2.44 -3.2869 -3.2869 -2.44 -2.2131 2.94 -4.2131 -5.06 -5.2869 5.2869 5.06 4.2131 6 8 8 8 8 8 8 8 8 8 8 8 8 7 9 9 10 10 11 12 13 14 15 16 18 19 1 11 12 15 16 14 13 17 17 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 351 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C14A098023206800006008002204200000208002020000888000688880D372286311A80702325C0150BB807C0E0FC0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2R)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxy-phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2R)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2<I>R</I>)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2R)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methoxy-5-[(2R)-2-oxidanyl-2-(3,4,5-trimethoxyphenyl)ethyl]phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2R)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxy-phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LGZKGOGODCLQHG-CYBMUJFWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.14163842 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H22O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)CC(C2=CC(=C(C(=C2)OC)OC)OC)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C[C@H](C2=CC(=C(C(=C2)OC)OC)OC)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 334.14163842 24 1 1 0 0 0 0 0 1 -1