65373 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 51 52 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 25 25 25 26 26 26 11 41 12 42 19 25 20 26 23 45 24 46 8 9 11 27 10 12 28 13 29 30 14 31 32 33 34 35 36 15 17 16 18 19 37 20 38 21 39 22 40 23 24 23 43 24 44 47 48 49 50 51 52 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 1 2 1 2 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 7 8 9 11 27 1 1 8 7 10 12 28 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 51 52 3.732 7.1962 8.0622 2.866 6.3301 4.5981 5.4641 5.4641 6.3301 4.5981 4.5981 6.3301 6.3301 4.5981 7.1962 3.732 5.4641 5.4641 7.1962 3.732 5.4641 5.4641 6.3301 4.5981 8.9282 2 5.4641 5.4641 6.5422 6.9407 4.386 3.9875 4.9966 4.1996 5.9316 6.7287 7.7331 3.1951 4.9272 6.001 3.1951 7.7331 4.9272 6.001 5.7932 5.135 8.6182 9.4651 9.2382 2.31 1.4631 1.69 0.5 -0.5 4 -4 5 -5 0.5 -0.5 1 -1 1 -1 2 -2 2.5 -2.5 2.5 -2.5 3.5 -3.5 3.5 -3.5 4 -4 3.5 -3.5 1.12 -1.12 0.4174 1.1077 -0.4174 -1.1077 1.475 1.475 -1.475 -1.475 2.19 -2.19 2.19 -2.19 0.81 -0.81 3.81 -3.81 5.31 -5.31 2.9631 3.19 4.0369 -2.9631 -3.19 -4.0369 6 6 8 8 8 8 8 8 8 8 8 8 8 8 7 8 13 13 14 14 15 16 17 18 19 20 21 22 11 12 15 17 16 18 19 20 21 22 23 24 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 357 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000D04A098023206800006008002204200000208002020000888000688880D362286311A80702324C0110BB807C0C0F00EA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R)-2,3-bis[(4-hydroxy-3-methoxy-phenyl)methyl]butane-1,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>,3<I>R</I>)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R)-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]butane-1,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R)-2,3-divanillylbutane-1,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PUETUDUXMCLALY-HOTGVXAUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.17293854 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H26O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 99.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.17293854 26 2 2 0 0 0 0 0 1 5