443023 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 53 54 55 56 8 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 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 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 27 27 27 28 28 28 29 29 29 30 30 30 11 13 12 14 21 27 22 28 23 29 24 30 25 43 26 44 10 11 14 31 12 13 32 15 33 16 34 35 36 37 38 17 19 18 20 23 39 24 40 21 41 22 42 25 26 25 26 45 46 47 48 49 50 51 52 53 54 55 56 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 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 9 10 11 14 31 1 1 10 9 12 13 32 1 1 11 1 9 15 33 1 1 12 2 10 16 34 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 53 54 55 56 7.7244 4.6557 6.4264 5.9637 9.7191 2.6691 8.3834 4.0074 6.1945 6.1945 7.1407 5.2435 7.1407 5.2435 7.4514 4.9344 8.4299 3.9563 6.7836 5.6036 7.0942 5.2946 8.7406 3.6473 8.0727 4.3164 5.4479 6.9418 10.3869 2 6.1956 6.1956 7.7532 4.6311 7.6781 6.8897 4.7065 5.4956 8.844 3.5414 6.1769 6.21 8.9901 3.4009 5.5757 4.8412 5.32 6.8129 7.5483 7.0707 10.8484 10.801 9.9254 1.5392 1.5851 2.4608 -0.0037 -0.0037 -4.1981 4.1937 -3.122 3.1232 -4.6106 4.6095 -0.5037 0.4963 -0.8085 0.8053 0.801 -0.8128 -1.759 1.7563 -1.9652 1.9642 -2.5033 2.4995 -3.4538 3.4505 -2.9157 2.9153 -3.66 3.6584 -3.9919 3.9858 -2.3776 2.3801 -1.3537 1.3463 -0.9047 0.9023 1.1102 1.3679 -1.1228 -1.3792 -1.5037 1.5035 -2.3754 2.3706 -4.7384 4.7384 -3.3852 -3.864 -4.5986 3.3793 3.8569 4.5922 -2.7917 -1.9162 -1.9636 2.7949 1.9193 1.9652 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 12 15 15 16 16 17 18 19 20 21 22 23 24 31 32 15 16 17 19 18 20 23 24 21 22 25 26 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 485 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 00000371E0783C00000000000000000000000000000122400000306000000000120000014000001A00000800000D14A098023206800006008002204200000208002020000088000688880D272286311A82702325C0150BB807C0E0FC0EA0000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxy-phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(3<I>S</I>,3<I>a</I><I>R</I>,6<I>S</I>,6<I>a</I><I>R</I>)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3<I>a</I>,4,6,6<I>a</I>-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(3S,3aR,6S,6aR)-6-(3,5-dimethoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxy-phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxy-phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KOWMJRJXZMEZLD-HCIHMXRSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.16276778 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H26O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.16276778 30 4 4 0 0 0 0 0 1 -1