2363 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 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 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 17 17 18 18 19 20 22 22 23 23 24 25 26 26 28 28 28 29 29 29 30 30 30 14 16 16 20 26 21 26 19 41 24 28 25 29 27 30 10 11 16 31 12 14 32 13 17 33 15 34 35 15 18 36 37 19 22 23 20 38 21 21 25 39 24 40 27 27 42 43 44 45 46 47 48 49 50 51 52 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 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 9 10 11 16 31 3 1 10 9 12 14 32 3 1 11 9 13 17 33 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 6.3746 7.7582 4.0768 2.6249 2.5405 7.7748 9.5068 9.5068 6.0427 5.1767 6.0427 4.3107 5.1767 5.3859 4.3107 6.7797 6.9088 5.1928 3.4007 4.2947 3.3926 7.7748 6.9088 7.7748 8.6408 3.0469 8.6408 8.6408 9.5068 10.3728 6.6094 4.6756 6.0427 4.0986 3.7001 5.3868 4.7694 5.7332 7.7748 6.3718 2 2.4573 3.1756 8.3308 9.1777 8.9508 10.1268 9.5068 8.8868 10.6828 10.9098 10.0628 3.0374 1.9234 -2.619 -1.7807 0.4657 -2.5374 0.4626 -1.5374 1.4626 1.9626 0.4626 1.4626 -0.0374 2.9344 0.4626 2.1296 -0.0374 -1.0789 -0.0443 -1.6067 -1.0859 0.4626 -1.0374 -1.5374 -0.0374 -2.7263 -1.0374 -3.0374 1.4626 -1.0374 1.2111 2.3276 -0.1574 2.0452 1.3549 3.5544 3.0004 -1.3827 1.0826 -1.3474 0.1619 -2.9181 -3.3328 -3.5744 -3.3474 -2.5005 1.4626 2.0826 1.4626 -1.5744 -0.7274 -0.5005 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 13 13 15 17 17 18 19 20 22 23 24 25 16 12 17 15 18 19 22 23 20 21 21 25 24 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 629 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783C000000000000000000000000000001224000003060C0000000000048C14000001A00000800000D04A09803320E80000600880220D208000208002020000088010688881D273286311AA2702325C0150FB8078AE8FC8EA000010800184000C000061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5<I>a</I>,6,8<I>a</I>,9-tetrahydro-5<I>H</I>-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-oxidanyl-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HLBPOYVRLSXWJJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.13146766 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 92.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.13146766 30 3 0 3 0 0 0 0 1 -1