119205 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 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 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 25 25 25 26 26 26 9 12 12 19 25 20 26 23 41 24 42 8 9 10 27 11 12 28 29 30 13 31 32 14 33 34 15 16 17 18 19 35 21 36 20 37 22 38 23 24 23 39 24 40 43 44 45 46 47 48 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 7 8 10 9 27 2 1 8 7 11 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 6.5468 4.8255 8.9035 2.866 10.3898 4.5981 6.3776 5.4641 7.0468 6.5856 4.5981 5.5686 7.5366 4.5981 7.7445 8.2798 3.732 5.4641 8.6956 3.732 9.2308 5.4641 9.4387 4.5981 9.8546 2 5.8958 4.9441 7.4616 7.5484 5.9659 6.4993 4.386 3.9875 7.2838 8.1509 3.1951 6.001 9.6916 6.001 10.8505 5.135 9.663 10.4442 10.0461 2.31 1.4631 1.69 2.7756 3.2368 -2.386 -1.9268 -1.0478 -2.9268 1.1664 1.5732 1.9096 0.1883 1.0732 2.5677 -0.1207 0.0732 -1.0989 0.5484 -0.4268 -0.4268 -1.4079 -1.4268 0.2394 -1.4268 -0.7388 -1.9268 -2.6951 -1.4268 0.7763 1.9108 1.4488 2.274 0.1667 -0.4257 1.6558 0.9655 -1.5137 1.1548 -0.1168 -0.1168 0.6542 -1.7368 -0.6329 -3.2368 -3.2847 -2.8866 -2.1054 -0.8899 -1.1168 -1.9638 6 5 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 10 11 15 16 17 18 19 21 20 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 2021.10.14 469 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000120000000306000000000000000014000001A00000800000D04A09802320E80000600880220D208000208002020000888010688880D263286311A82702324C0110BB8078AC8F08EA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4R)-3,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-2-oxolanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>R</I>,4<I>R</I>)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4R)-3,4-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4R)-3,4-divanillyltetrahydrofuran-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MATGKVZWFZHCLI-LSDHHAIUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.14163842 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H22O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=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]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.14163842 26 2 2 0 0 0 0 0 1 -1