92129 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 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 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 14 16 16 20 26 21 26 19 40 24 28 25 29 27 43 10 11 16 30 12 14 31 13 17 32 15 33 34 15 18 35 36 19 22 23 20 37 21 21 25 38 24 39 27 27 41 42 44 45 46 47 48 49 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 9 10 11 16 30 1 1 10 9 12 14 31 1 1 11 9 13 17 32 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 6.3746 7.7582 4.0768 2.6249 2.5405 9.5068 7.7748 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 6.9088 7.7748 8.6408 7.7748 3.0469 8.6408 9.5068 8.6408 6.8197 4.4897 6.0427 4.0986 3.7001 5.3868 4.7694 5.7332 6.3718 7.7748 2 2.4573 3.1756 10.0438 10.1268 9.5068 8.8868 8.3308 9.1777 8.9508 3.0374 1.9234 -2.619 -1.7807 0.4657 0.4626 -2.5374 -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 -1.0374 0.4626 -0.0374 -1.5374 -2.7263 -1.0374 1.4626 -3.0374 1.1178 2.4631 -0.1574 2.0452 1.3549 3.5544 3.0004 -1.3827 -1.3474 1.0826 0.1619 -2.9181 -3.3328 -1.2274 1.4626 2.0826 1.4626 -3.5744 -3.3474 -2.5005 5 6 6 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 30 31 17 15 18 19 22 23 20 21 21 25 24 27 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 614 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0783C000000000000000000000000000001224000003060C0000000000048C14000001A00000800000D04A09803320E80000600880220D208000208002020000088010688881D273286311AA2702325C0150FB8078AE8FC8EA000010800184000C000061000308000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (5aR,8aR,9R)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (5aR,8aR,9R)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (5aR,8aR,9R)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (5aR,8aR,9R)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-4-oxidanyl-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (5aR,8aR,9R)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 JGGWNGRBXJWAOC-HKJPBSJPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 400.115818 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C21H20O8 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 400.3787 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=CC(=CC(=C1O)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 104 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 400.115818 29 3 3 0 0 0 0 0 1 4