220195 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 55 56 57 58 59 60 8 8 8 8 8 8 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 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 8 8 9 10 11 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 24 25 26 27 28 28 28 29 29 29 30 30 30 31 31 31 32 33 33 33 34 34 34 15 21 16 23 17 24 18 25 19 26 20 27 21 22 32 23 24 25 26 27 32 16 17 35 18 36 19 37 20 38 21 39 22 40 41 42 28 29 30 31 33 43 44 45 46 47 48 49 50 51 52 53 54 34 55 56 57 58 59 60 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 15 1 16 17 35 3 1 16 2 15 18 36 3 1 17 3 15 19 37 3 1 18 4 16 20 38 3 1 19 5 17 21 39 3 1 20 6 18 22 40 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 54 55 56 57 58 59 60 6.2633 4.5883 3.6942 6.3203 4.3665 8.0524 6.5421 8.0524 5.4543 3.159 8.0524 5.7678 8.9184 7.1863 5.4543 5.4543 4.6453 6.3203 4.9543 7.1863 5.9543 7.1863 4.5883 2.9511 7.1863 4.7732 8.9184 3.7222 2 7.1863 4.1854 8.0524 9.7844 8.9184 6.0067 4.9173 4.5483 6.8572 4.3419 7.1863 6.5757 6.9743 4.0322 3.1853 3.4122 2.1916 1.4103 1.8084 7.8063 7.1863 6.5663 3.6838 3.821 4.687 10.0944 10.3213 9.4744 8.6084 9.4553 9.2284 -0.5526 1.5352 -0.2436 2.5352 -2.3126 1.5352 -2.3126 -0.4648 3.0352 -1.8908 2.5352 -3.3307 0.0352 -1.9648 0.0352 1.0352 -0.5526 1.5352 -1.5036 1.0352 -1.5036 0.0352 2.5352 -0.9127 3.0352 -3.2262 1.0352 3.0352 -0.6037 4.0352 -4.0352 -1.4648 1.5352 -1.9648 0.3167 0.7252 0.0598 1.8452 -1.4066 1.6552 0.1429 -0.5474 3.5722 3.3452 2.4983 -0.014 -0.4121 -1.1933 4.0352 4.6552 4.0352 -3.6708 -4.5368 -4.3996 0.9983 1.8452 2.0722 -2.5017 -2.2748 -1.4278 3 3 3 3 3 3 15 16 17 18 19 20 1 2 3 4 5 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 833 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0783C00000000000000000000000000000120000000000000000000000000000000001A00000000000814A08002020800000400080000900802000000000000000001400000010016000004020000052000020001CAECACC000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 [2,3,4-triacetoxy-4-(3,4-diacetoxy-5-oxo-tetrahydrofuran-2-yl)butyl] acetate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid [2,3,4-triacetyloxy-4-(3,4-diacetyloxy-5-oxo-2-oxolanyl)butyl] ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 [2,3,4-triacetyloxy-4-(3,4-diacetyloxy-5-oxooxolan-2-yl)butyl] acetate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 [2,3,4-triacetyloxy-4-(3,4-diacetyloxy-5-oxidanylidene-oxolan-2-yl)butyl] ethanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid [2,3,4-triacetoxy-4-(3,4-diacetoxy-5-keto-tetrahydrofuran-2-yl)butyl] ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C20H26O14/c1-8(21)28-7-14(29-9(2)22)15(30-10(3)23)16(31-11(4)24)17-18(32-12(5)25)19(20(27)34-17)33-13(6)26/h14-19H,7H2,1-6H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ASAUKXQBVMBWRJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -0.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 490.132256 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C20H26O14 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 490.41204 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)OCC(C(C(C1C(C(C(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)OCC(C(C(C1C(C(C(=O)O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 184 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 490.132256 34 6 0 6 0 0 0 0 1 2