10948757 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 8 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 2 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 26 26 26 27 27 27 11 13 10 35 13 20 26 22 27 24 42 25 43 9 10 11 28 12 13 29 14 30 31 32 15 33 34 16 17 18 19 20 36 21 37 22 38 23 39 24 24 40 25 25 41 44 45 46 47 48 49 1 1 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 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 8 9 10 11 28 1 1 9 8 12 13 29 1 1 10 2 8 14 30 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 6.5468 3.732 8.0413 2.866 9.974 4.5981 10.3898 5.4641 6.3776 4.5981 5.5686 6.5856 7.0468 4.5981 7.5366 3.732 5.4641 8.2798 7.7445 3.732 5.4641 9.2308 8.6956 4.5981 9.4387 2 10.925 6.2002 5.8958 4.5981 5.5038 4.9486 5.9659 6.4993 3.732 3.1951 6.001 8.1509 7.2838 6.001 8.8245 5.135 10.5187 2.31 1.4631 1.69 10.7334 11.5147 11.1166 3.0062 1.8038 2.0357 -1.6962 1.1391 -2.6962 -0.8172 1.8038 1.397 1.3038 2.7983 0.4189 2.1402 0.3038 0.1099 -0.1962 -0.1962 0.779 -0.8683 -1.1962 -1.1962 0.47 -1.1773 -1.6962 -0.5082 -1.1962 0.8301 2.2288 1.0069 1.9238 3.4149 2.7983 0.3973 -0.1951 2.4238 0.1138 0.1138 1.3855 -1.2831 -1.5062 -1.7837 -3.0062 -1.4236 -0.6593 -0.8862 -1.7332 0.2405 0.6385 1.4198 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 14 14 15 15 16 17 18 19 20 21 22 23 28 12 2 16 17 18 19 20 21 22 23 24 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 499 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 00000371E0783800000000000000000000000000000120000000306000000000000000014000001A00000800000D14A09802320E80000600880220D208000208002020000888010688880D363286311A82702325C0110BB807CAE8F48EA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4R)-4-[(S)-hydroxy-(4-hydroxy-3-methoxy-phenyl)methyl]-3-[(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)-4-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(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>)-4-[(<I>S</I>)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(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)-4-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(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-[(3-methoxy-4-oxidanyl-phenyl)methyl]-4-[(S)-(3-methoxy-4-oxidanyl-phenyl)-oxidanyl-methyl]oxolan-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4R)-4-[(S)-hydroxy-(4-hydroxy-3-methoxy-phenyl)methyl]-3-vanillyl-tetrahydrofuran-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H22O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6,8-9,13-14,19,21-23H,7,10H2,1-2H3/t13-,14+,19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UKHWOLNMBQSCLJ-BIENJYKASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 374.13655304 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H22O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 374.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)CC2C(COC2=O)C(C3=CC(=C(C=C3)O)OC)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)C[C@@H]2[C@H](COC2=O)[C@@H](C3=CC(=C(C=C3)O)OC)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 374.13655304 27 3 3 0 0 0 0 0 1 -1