332427 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 49 50 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 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 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 22 23 23 25 25 25 26 26 26 9 10 12 38 19 25 22 26 21 43 24 44 8 9 12 27 10 11 28 13 29 30 31 14 32 33 34 35 15 16 17 18 19 36 20 37 22 39 23 40 21 21 41 24 24 42 45 46 47 48 49 50 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 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 7 8 9 12 27 1 1 8 7 11 10 28 2 1 9 1 7 13 29 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 38 39 40 41 42 43 44 45 46 47 48 49 50 3.7891 7.1013 2.866 2.8833 4.5981 4.0589 5.4071 5.0981 4.5981 4.0981 5.6859 6.3582 4.5981 5.2791 3.732 5.4641 4.2846 5.8669 3.732 5.4641 4.5981 3.8779 5.4602 4.4656 2 2.4766 5.5041 5.7104 5.1505 4.1629 3.4916 6.1166 6.1999 6.0671 6.8467 3.1951 6.001 7.691 3.9202 6.4835 6.001 5.8246 5.135 4.4233 2.31 1.4631 1.69 3.043 2.2244 1.9102 -0.509 -0.1489 -4.0968 3.2872 -5.0968 4.9052 -0.509 0.442 -1.0968 0.442 1.251 -0.818 -2.0968 2.1646 -2.5968 -2.5968 2.2691 2.9736 -3.5968 -3.5968 -4.0968 3.1827 3.8872 3.9917 -3.5968 4.2007 -1.1214 0.345 -1.3783 1.0586 0.5709 0.8051 1.5977 -1.3655 -1.1998 -2.2868 -2.2868 -0.3405 1.7675 2.9088 -3.9068 4.3887 -5.4068 5.4068 -3.0599 -3.2868 -4.1338 4.4529 4.7671 3.9486 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 7 8 9 13 13 14 14 15 16 17 18 19 20 22 23 12 11 13 15 16 17 18 19 20 22 23 21 21 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 433 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000120000000306000000000000000014000001A00000800000D14A098023206800006008002204200000208002020000888000688880D362286311A82702325C0110BB807C0E0FC0EA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxy-phenyl)-4-(hydroxymethyl)tetrahydrofuran-3-yl]methyl]-2-methoxy-phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)-3-oxolanyl]methyl]-2-methoxyphenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(3<I>R</I>,4<I>R</I>,5<I>S</I>)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-(3-methoxy-4-oxidanyl-phenyl)oxolan-3-yl]methyl]-2-methoxy-phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxy-phenyl)-4-methylol-tetrahydrofuran-3-yl]methyl]-2-methoxy-phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MHXCIKYXNYCMHY-AUSJPIAWSA-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 2021.10.14 360.15728848 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H24O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.15728848 26 3 3 0 0 0 0 0 1 -1