25202446 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 -1 12 -1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 26 26 26 27 27 27 14 16 16 22 21 23 19 26 15 38 17 39 18 40 20 41 23 27 24 24 25 25 15 21 28 20 29 17 30 18 31 19 32 22 33 23 34 24 35 25 36 37 42 43 44 45 46 47 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 1 15 21 28 3 1 15 5 14 20 29 3 1 16 1 2 17 30 3 1 17 6 16 18 31 3 1 18 7 17 19 32 3 1 19 4 18 22 33 3 1 20 8 15 23 34 3 1 21 3 14 24 35 3 1 22 2 19 25 36 3 1 23 3 9 20 37 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 6.3301 4.5981 7.1962 2.866 4.5981 6.3301 4.5981 4.5981 6.3301 8.9282 8.0622 2 2.866 6.3301 5.4641 5.4641 5.4641 4.5981 3.732 5.4641 7.1962 3.732 6.3301 8.0622 2.866 2.866 7.1962 6.8671 5.4641 5.4641 5.4641 5.135 3.732 5.4641 7.7331 3.732 5.7932 4.0611 6.3301 4.0611 4.5981 2.246 2.866 3.486 7.5062 7.7331 6.8862 -0.595 -0.595 1.905 -2.595 0.405 -2.595 -3.595 2.405 3.405 0.905 -0.595 -1.095 0.405 0.405 0.905 -1.095 -2.095 -2.595 -2.095 1.905 0.905 -1.095 2.405 0.405 -0.595 -3.595 3.905 0.095 0.285 -0.475 -2.715 -2.905 -2.715 2.525 1.215 -0.475 2.715 0.715 -3.215 -3.905 3.025 -3.595 -4.215 -3.595 3.3681 4.215 4.4419 3 3 3 3 3 3 3 3 3 3 14 15 16 17 18 19 20 21 22 23 1 5 1 6 7 4 8 24 25 9 -2 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 530 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 4 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 00000371E0703C00000000000000000000000000000000000000244800000000000000000000001A00000800000814B08003020800000600080000900802000000000000000001400000111016000004224000052000070001CA6C0C4000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 6-(2-carboxylato-4,5-dihydroxy-6-methoxy-tetrahydropyran-3-yl)oxy-4,5-dihydroxy-3-methoxy-tetrahydropyran-2-carboxylate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 6-[(2-carboxylato-4,5-dihydroxy-6-methoxy-3-oxanyl)oxy]-4,5-dihydroxy-3-methoxy-2-oxanecarboxylate IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 6-(2-carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 6-[2-carboxylato-6-methoxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3-methoxy-4,5-bis(oxidanyl)oxane-2-carboxylate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 6-(2-carboxylato-4,5-dihydroxy-6-methoxy-tetrahydropyran-3-yl)oxy-4,5-dihydroxy-3-methoxy-tetrahydropyran-2-carboxylate InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H22O13/c1-23-7-3(15)6(18)14(27-9(7)11(19)20)25-8-4(16)5(17)13(24-2)26-10(8)12(21)22/h3-10,13-18H,1-2H3,(H,19,20)(H,21,22)/p-2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 GKFPPCXIBHQRQT-UHFFFAOYSA-L Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -2.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 396.090391 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H20O13-2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 396.3008 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC1C(C(C(OC1C(=O)[O-])OC2C(C(C(OC2C(=O)[O-])OC)O)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC1C(C(C(OC1C(=O)[O-])OC2C(C(C(OC2C(=O)[O-])OC)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 207 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 396.090391 27 10 0 10 0 0 0 0 1 1