6850754 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 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 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 20 23 19 26 15 38 17 39 18 40 21 41 23 27 24 48 25 49 24 25 15 20 28 21 29 17 30 18 31 19 32 22 33 24 34 23 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 1 1 1 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 14 1 15 20 28 3 1 15 5 14 21 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 3 14 24 34 3 1 21 8 15 23 35 3 1 22 2 19 25 36 3 1 23 3 9 21 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 48 49 6.8671 5.135 7.7331 3.403 5.135 6.8671 5.135 5.135 6.8671 9.4651 2.5369 8.5991 3.403 6.8671 6.001 6.001 6.001 5.135 4.269 7.7331 6.001 4.269 6.8671 8.5991 3.403 3.403 7.7331 6.3301 5.4641 6.538 6.538 5.672 4.269 8.27 5.4641 4.269 6.3301 4.5981 7.404 5.672 5.135 2.783 3.403 4.023 8.0431 8.27 7.4231 10.0021 2 -0.595 -0.595 1.905 -2.595 0.405 -2.595 -3.595 2.405 3.405 0.905 -1.095 -0.595 0.405 0.405 0.905 -1.095 -2.095 -2.595 -2.095 0.905 1.905 -1.095 2.405 0.405 -0.595 -3.595 3.905 0.095 1.215 -1.405 -1.785 -2.905 -2.715 1.215 1.595 -0.475 2.715 0.715 -2.285 -3.905 3.025 -3.595 -4.215 -3.595 3.3681 4.215 4.4419 0.595 -0.785 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 24 8 25 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 541 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 6 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 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-carboxy-4,5-dihydroxy-6-methoxy-tetrahydropyran-3-yl)oxy-4,5-dihydroxy-3-methoxy-tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 6-[(2-carboxy-4,5-dihydroxy-6-methoxy-3-oxanyl)oxy]-4,5-dihydroxy-3-methoxy-2-oxanecarboxylic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 6-(2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 6-[2-carboxy-6-methoxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3-methoxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 6-(2-carboxy-4,5-dihydroxy-6-methoxy-tetrahydropyran-3-yl)oxy-4,5-dihydroxy-3-methoxy-tetrahydropyran-2-carboxylic acid 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) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 GKFPPCXIBHQRQT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -3.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 398.106041 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H22O13 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 398.31668 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 2011.09.13 202 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 398.106041 27 10 0 10 0 0 0 0 1 1