54710405 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 13 8 8 8 8 8 8 8 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 1 4 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 20 20 20 21 21 21 22 22 22 23 23 23 2 3 4 9 25 12 32 13 33 18 20 19 21 18 19 10 11 24 26 27 28 29 30 31 14 16 15 17 34 35 36 37 38 39 18 40 19 41 22 42 43 23 44 45 46 47 48 49 50 51 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 3 14 16 40 18 2 1 13 4 15 17 41 19 2 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 7.5 8.5 7.5 6.5 9.232 3.5 10.0981 5 9 10 8.5 8.366 6 9.232 6.5 8.366 5 9.232 4.5 10.0981 3 10.0981 2 9.31 8.81 10 10.62 10 7.9631 8.19 9.0369 6.9631 6.19 8.922 9.769 9.542 5.9631 6.81 7.0369 7.8291 4.69 10.3101 10.7087 2.8923 3.5826 10.7181 10.0981 9.4781 2 1.38 2 -1.451 -1.451 -0.451 -1.451 2.549 -3.183 1.049 -4.049 -2.317 -2.317 -3.183 0.049 -2.317 -0.451 -3.183 1.049 -2.317 1.549 -3.183 3.049 -4.049 4.049 -4.049 -1.78 -0.914 -2.937 -2.317 -1.697 -2.873 -3.72 -3.493 -0.141 -0.914 -0.9879 -0.761 0.086 -3.493 -3.72 -2.873 1.359 -1.78 2.4664 3.1567 -4.6596 -4.2611 4.049 4.669 4.049 -3.429 -4.049 -4.669 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 331 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000010000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D208000000000020000008000000400014000021000210000000000021000000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C6H10O3.C3H8O.Al/c2*1-3-9-6(8)4-5(2)7;1-3(2)4;/h2*4,7H,3H2,1-2H3;3-4H,1-2H3;/b2*5-4+;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QMTYMICSFHWPAC-IETIOSNCSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.1650416 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H28AlO7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.36 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C=C(C)O.CCOC(=O)C=C(C)O.CC(C)O.[Al] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)/C=C(/O)\C.CCOC(=O)/C=C(/O)\C.CC(O)C.[Al] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.1650416 23 0 0 0 2 2 0 0 4 -1