25200724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 8 8 8 9 9 9 4 5 7 17 6 16 7 8 6 9 7 13 14 15 10 11 12 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 3.7601 2.6723 4.8479 2.9511 4.5691 4.2601 3.2601 2 5.5202 5.7117 6.1098 5.3286 2.1916 1.4103 1.8084 5.4645 2.0557 1.1739 -1.1739 -1.1739 0.5861 0.5861 -0.3649 -0.3649 0.8952 0.8952 0.3055 1.0868 1.4848 1.4848 1.0868 0.3055 -1.1091 -1.1091 8 8 8 8 8 1 1 4 5 6 4 5 7 6 7 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 92.5 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603000000000000000000000000000000120000000000000000000000000018000001A000008000008048090000206800006408800805000020208002420000088014488C80D273686341A825963A5E0150BB9078800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2,5-dimethylfuran-3,4-diol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2,5-dimethylfuran-3,4-diol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2,5-dimethylfuran-3,4-diol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2,5-dimethylfuran-3,4-diol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2,5-dimethylfuran-3,4-diol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h7-8H,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 IIGLVVZHSDZGOL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 128.047344 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H8O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 128.12592 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C(=C(O1)C)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C(C(=C(O1)C)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 53.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 128.047344 9 0 0 0 0 0 0 0 1 7