73399 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 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 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 21 21 22 22 25 25 25 26 26 26 9 11 10 12 19 25 20 26 23 41 24 42 8 9 12 27 10 11 28 13 30 14 29 33 34 31 32 15 17 16 18 19 35 20 36 21 37 22 38 23 24 23 39 24 40 43 44 45 46 47 48 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 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 7 8 9 12 27 1 1 8 7 10 11 28 1 1 9 1 7 13 30 1 1 10 2 8 14 29 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 4.6557 7.7244 2.6691 6.4264 4.0074 8.3834 6.1945 6.1945 5.2435 7.1407 5.2435 7.1407 4.9344 7.4514 3.9563 6.7836 5.6036 8.4299 3.6473 7.0942 5.2946 8.7406 4.3164 8.0727 2 6.737 6.1956 6.1956 7.7532 4.6311 7.6781 6.8897 4.7065 5.4956 3.5414 6.1769 6.21 8.844 5.7094 9.3472 4.4222 8.9901 1.5392 1.5851 2.4608 6.1477 6.9296 7.3264 0.0355 0.0355 3.1624 -4.1589 4.6487 -4.5714 0.5355 -0.4645 0.8445 -0.7693 -0.7736 0.8402 1.7955 -1.7198 2.0034 -2.4641 2.5387 -1.926 2.9545 -3.4146 3.4897 -2.8765 3.6976 -3.6208 2.4193 -5.1094 1.3854 -1.3146 -0.8655 0.9415 1.1494 1.4071 -1.0836 -1.34 1.5427 -2.3362 2.4098 -1.4646 3.9505 -3.0044 5.1094 -4.6992 2.8341 1.9585 2.0044 -5.3021 -5.6988 -4.9168 6 6 6 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 22 27 28 13 14 15 17 16 18 19 20 21 22 23 24 23 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 431 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0783800000000000000000000000000000122400000306000000000120000014000001A00000800000D14A098023206800006008002204200000208002020000888000688880D262286311A82702325C0110BB807C0E0FC0EA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[(3S,3aR,6S,6aR)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 HGXBRUKMWQGOIE-AFHBHXEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 358.141638 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C20H22O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 358.38508 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 77.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 358.141638 26 4 4 0 0 0 0 0 1 5