11395057 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 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 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 17 18 19 20 22 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 7 10 8 11 15 24 19 25 20 26 21 27 8 9 29 12 30 13 14 11 16 15 31 32 33 20 34 19 35 18 17 36 18 22 37 21 21 23 38 39 28 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 8 9 29 1 1 8 2 7 12 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 50 51 52 53 54 7.2622 7.2622 5.5138 11.5923 9.8602 11.5923 8.1282 8.1282 8.9942 6.3961 6.3961 8.9942 8.9942 9.8602 5.5022 5.5022 4.5961 4.5961 10.7263 9.8602 10.7263 3.732 2.8641 4.6536 11.5923 8.9942 11.5923 2 8.1282 8.1282 8.6842 9.5312 9.3042 8.4573 9.8602 5.5094 4.0604 4.1324 3.3353 2.8617 4.3374 4.1203 4.9698 10.9723 11.5923 12.2123 9.3042 8.4573 8.6842 12.2123 11.5923 10.9723 2.0024 1.4619 0.2723 -1.7277 -2.7623 -0.2277 2.7723 1.7723 -0.2277 -1.2277 0.2723 -0.2277 -1.2277 -1.7277 1.2723 -0.2277 -1.7624 0.3069 -0.2069 -1.2485 0.2723 1.7723 1.2723 0.2964 -0.2002 -3.2723 -1.2277 3.2723 2.7723 0.3031 0.3923 -1.8477 -2.2646 -2.0377 -1.1908 1.5823 -0.8477 0.9269 -1.5606 0.7698 0.7729 -0.8202 -2.739 -3.5885 -3.8056 -1.2277 -1.8477 -1.2277 3.8092 3.5823 2.7354 2.7723 3.3923 2.7723 0.9231 -0.0048 6 5 8 8 8 8 8 8 8 8 8 8 8 8 7 8 9 9 10 10 11 13 14 15 16 17 19 20 9 12 13 14 11 16 15 20 19 18 17 18 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 485 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000000000000346080000000000000914000001A00000000000C14A098023206800004008002204200000208002020000888000688880D272284311A823822A5C0150AA807C0E0BC0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R)-7-allyl-5-methoxy-3-methyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R)-5-methoxy-3-methyl-7-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>R</I>)-5-methoxy-3-methyl-7-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R)-5-methoxy-3-methyl-7-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R)-5-methoxy-3-methyl-7-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R)-7-allyl-5-methoxy-3-methyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H26O6/c1-7-8-14-9-16(23-3)22-19(10-14)28-20(13(2)27-22)15-11-17(24-4)21(26-6)18(12-15)25-5/h7,9-13,20H,1,8H2,2-6H3/t13-,20+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BVNKWNRETUIZFZ-XCLFUZPHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.17293854 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H26O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(OC2=C(O1)C(=CC(=C2)CC=C)OC)C3=CC(=C(C(=C3)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1[C@H](OC2=C(O1)C(=CC(=C2)CC=C)OC)C3=CC(=C(C(=C3)OC)OC)OC 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 2021.05.07 386.17293854 28 2 2 0 0 0 0 0 1 -1