70695727 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 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 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 23 23 25 25 26 26 26 9 11 10 12 19 25 22 25 21 26 24 43 8 9 12 27 10 11 28 13 29 14 30 31 32 33 34 15 16 17 18 19 35 20 36 21 37 23 38 22 22 39 24 24 40 41 42 44 45 46 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 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 7 8 12 9 27 2 1 8 7 11 10 28 2 1 9 1 13 7 29 2 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 8.3892 6.1087 12.038 12.038 4.2667 2.5364 7.5802 6.911 8.4937 6.004 7.411 7.0809 9.3597 5.1371 10.2258 9.3597 5.1353 4.2719 11.0918 10.2258 4.2684 11.0918 3.405 3.4033 12.6216 3.3998 8.1481 6.3415 9.0137 5.4844 7.6026 6.8446 6.8885 7.6468 10.2258 8.8228 5.6717 4.273 10.2258 2.8686 13.0825 13.0825 2 3.7089 2.8624 3.0908 0.2819 -1.7714 -0.9079 -2.5173 2.2141 1.2111 -1.1194 -0.3762 -0.7126 -0.7829 0.4898 -1.979 -1.2126 -0.2844 -0.7126 -2.2126 0.7156 -0.7859 -1.2126 -2.7126 1.2141 -2.2126 -0.2874 0.7126 -1.7126 2.7126 -1.7518 0.2547 -0.3749 -1.1212 1.0795 0.742 -2.5683 -2.2323 -0.0926 -2.5226 1.0265 -1.4059 -3.3326 -0.5983 -2.1273 -1.2979 0.9002 3.2501 3.0217 2.1751 5 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 7 8 9 10 13 13 14 14 15 16 17 18 19 20 21 23 27 28 13 14 15 16 17 18 19 20 21 23 22 22 24 24 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 501 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000122448000306000000000120048014000001A00000800000D14A09803320E800006008002204200000208002020000888000688881D262286311AA2702325C0110FB807C0E0FC0EA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxy-phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3<I>R</I>,3<I>a</I><I>S</I>,6<I>S</I>,6<I>a</I><I>S</I>)-3-(1,3-benzodioxol-5-yl)-1,3,3<I>a</I>,4,6,6<I>a</I>-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxy-phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxy-phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19-,20+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VBIRCRCPHNUJAS-FQZPYLGXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.12598835 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=CC(=C1)[C@@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC5=C(C=C4)OCO5)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.12598835 26 4 4 0 0 0 0 0 1 -1