390049 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 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 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 3 4 4 5 5 6 6 7 7 7 7 8 8 9 9 10 11 11 12 12 13 14 15 15 17 17 18 18 19 19 20 21 23 23 24 24 25 25 26 26 27 27 28 29 29 29 30 30 30 31 31 31 10 13 14 23 16 23 20 29 21 30 22 31 8 9 11 32 10 12 17 18 15 13 33 14 34 19 16 16 35 21 36 20 37 24 25 22 22 38 39 26 40 27 41 28 42 28 43 44 45 46 47 48 49 50 51 52 53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 9 11 32 3 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 5.5022 9.0744 9.0744 7.2688 3.805 5.5484 5.5022 6.3961 5.5138 6.3961 4.5961 7.2622 4.5961 8.1282 7.2622 8.1282 4.6536 6.3855 3.732 6.3971 4.6651 5.5369 9.658 3.7359 2.8641 2.8718 2 2.0038 7.2804 2.9332 4.6883 4.9683 4.0604 7.2622 7.2622 4.1131 6.9188 10.1189 10.1189 4.274 2.8617 2.8742 1.4619 1.4681 7.9003 7.2876 6.6604 2.6294 2.3927 3.237 5.0044 4.155 4.3721 -2.5431 -0.7037 -2.3132 2.506 2.546 3.5259 -0.4738 -1.0084 0.5261 -2.0084 -0.9876 -0.5084 -2.0293 -1.0084 -2.5084 -2.0084 1.0361 1.0161 -2.5326 2.016 2.0361 2.526 -1.5084 -3.5326 -2.0359 -4.0359 -2.5393 -3.5393 3.5059 2.0561 4.0359 -0.1586 -0.6756 0.1116 -3.1284 0.7324 0.6999 -1.9232 -1.0937 -3.8405 -1.416 -4.6559 -2.2314 -3.8513 3.4988 4.1259 3.5131 2.5966 1.7523 1.5156 4.5692 4.3521 3.5026 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 8 8 9 9 10 12 14 15 17 18 19 19 20 21 24 25 26 27 9 10 12 17 18 15 14 16 16 21 20 24 25 22 22 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 618 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07838000000000000000000000000000001200000003060C1000000000048815000001A00000000000D04809803320E800004008002204200000208002020000888000688881D272284311AA23822A5C0150EA807C0E0FC0EA1000108000840004200021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-phenyl-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-phenyl-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g][1]benzopyran IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-phenyl-8-(3,4,5-trimethoxyphenyl)-8<I>H</I>-[1,3]dioxolo[4,5-g]chromene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-phenyl-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-phenyl-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-phenyl-8-(3,4,5-trimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H22O6/c1-26-23-9-16(10-24(27-2)25(23)28-3)17-11-19(15-7-5-4-6-8-15)31-20-13-22-21(12-18(17)20)29-14-30-22/h4-13,17H,14H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KFDCXQCCGHOTLJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.14163842 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H22O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1OC)OC)C2C=C(OC3=CC4=C(C=C23)OCO4)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1OC)OC)C2C=C(OC3=CC4=C(C=C23)OCO4)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.14163842 31 1 0 1 0 0 0 0 1 -1