9064 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 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 19 20 20 8 11 7 28 13 32 18 33 19 34 21 35 8 9 22 12 23 10 24 25 11 13 14 15 16 17 18 26 19 27 20 29 18 30 21 21 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 7 2 9 8 22 2 1 8 1 7 12 23 1 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 6.8671 5.135 8.6155 10.3972 4.269 2.5369 6.001 6.001 6.8671 7.7331 7.7331 5.135 8.627 8.627 5.135 4.269 9.5331 9.5331 4.269 3.403 3.403 5.4641 5.4641 6.4685 7.2656 8.6199 5.672 5.135 4.269 10.0688 2.866 9.1488 10.9353 4.8059 2 0.2704 -1.7296 -2.7642 0.2945 2.7704 1.7704 -1.2296 -0.2296 -1.7296 -1.2296 -0.2296 0.2704 -1.7643 0.3051 1.2704 -0.2296 -1.2504 -0.2088 1.7704 0.2704 1.2704 -0.9196 -0.5396 -2.2046 -2.2046 0.925 1.5804 -2.3496 -0.8496 -1.5625 -0.0396 -3.0804 -0.0134 3.0804 1.4604 6 5 8 8 8 8 8 8 8 8 8 8 8 8 7 8 10 10 11 12 12 13 14 15 16 17 19 20 2 12 11 13 14 15 16 17 18 19 20 18 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 364 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703800000000000000000000000000000000000000346080000000000000914000001A00000800000C14A098023006800006008002204200000208002020000888000688880D372286311A827821A5C0150BB807C0E0FC0E20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3S)-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PFTAWBLQPZVEMU-DZGCQCFKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 290.079038 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C15H14O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 290.26806 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 110 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 290.079038 21 2 2 0 0 0 0 0 1 90