99489 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 10 11 7 26 8 27 11 13 9 28 12 29 8 9 19 10 20 11 21 12 22 23 24 25 14 15 16 30 17 31 18 32 18 33 34 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 1 1 2 1 2 1 1 1 1 7 2 8 9 19 1 1 8 3 7 10 20 1 1 9 5 11 7 21 2 1 10 1 8 12 22 1 1 11 1 9 4 23 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 4.269 4.269 2.5369 6.001 6.001 2.5369 4.269 3.403 5.135 3.403 5.135 2.5369 6.001 6.8671 5.135 6.8671 5.135 6.001 4.8059 3.403 5.135 3.403 5.135 1.9264 2.3249 3.732 2 6.538 2 7.404 4.5981 7.404 4.5981 6.001 0.155 -2.845 -1.845 0.155 -1.845 1.155 -1.845 -1.345 -1.345 -0.345 -0.345 0.155 1.155 1.655 1.655 2.655 2.655 3.155 -2.155 -1.965 -1.965 0.275 0.275 0.2627 -0.4276 -3.155 -1.535 -1.535 1.465 1.345 1.345 2.965 2.965 3.775 5 6 6 5 6 8 8 8 8 8 8 7 8 9 10 11 13 13 14 15 16 17 2 3 5 12 4 14 15 16 17 18 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 255 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0703800000000000000000000000000000000000000344000000000000000010000001A00000800000814B09003300E800006008000204200000208002020000888000608881D362284311AA27820A5C0110FA807C0600C0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenoxy-tetrahydropyran-3,4,5-triol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenoxy-oxane-3,4,5-triol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3S,4S,5R,6R)-2-methylol-6-phenoxy-tetrahydropyran-3,4,5-triol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12+/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NEZJDVYDSZTRFS-ZIQFBCGOSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -0.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 256.094688 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H16O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 256.25184 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 99.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 256.094688 18 5 5 0 0 0 0 0 1 1