64981 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 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 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 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 20 21 22 22 25 25 25 26 26 26 27 27 27 9 12 12 19 25 21 26 23 27 24 42 8 9 10 28 11 12 29 30 31 13 32 33 14 34 35 15 16 17 18 19 36 20 37 21 38 22 39 23 23 40 24 24 41 43 44 45 46 47 48 49 50 51 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 7 8 10 9 28 2 1 8 7 11 12 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 51 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 9.2308 3.732 5.4641 9.4387 4.5981 9.8546 2 11.1329 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 5.135 9.663 10.4442 10.0461 2.31 1.4631 1.69 11.5478 11.5937 10.7181 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 0.2394 -1.4268 -1.4268 -0.7388 -1.9268 -2.6951 -1.4268 -0.3786 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 -3.2368 -3.2847 -2.8866 -2.1054 -0.8899 -1.1168 -1.9638 -0.8394 0.0362 0.0821 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 20 21 22 23 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 483 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 1 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 00000371E0783800000000000000000000000000000120000000306000000000000000014000001A00000800000D04A09802320E80000600880220D208000208002020000888010688880D263286311A82702324C0110BB8078AC8F08EA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,4R)-4-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(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-vanillyl-4-veratryl-tetrahydrofuran-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NQWVSMVXKMHKTF-JKSUJKDBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 372.15728848 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H24O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 372.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 372.15728848 27 2 2 0 0 0 0 0 1 -1