68289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 4 6 5 6 9 16 5 7 8 11 12 9 13 10 14 10 15 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6.0812 6.0812 2.5369 5.135 5.135 6.6648 4.269 4.269 3.403 3.403 7.1257 7.1257 4.269 4.269 2.866 2 0.8047 -0.8047 1 0.5 -0.5 0 1 -1 0.5 -0.5 -0.4147 0.4147 1.62 -1.62 -0.81 0.69 8 8 8 8 8 8 4 4 5 7 8 9 5 7 8 9 10 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 126 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 1 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 0000037180603000000000000000000000000000000120000000300000000000000048010000001A00000800000804809003300E800006008000204200000208002020000888000688881D272286311AA0702225C0150EB807C0600C0001000008000040000200001000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-benzodioxol-5-ol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-benzodioxol-5-ol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-benzodioxol-5-ol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1,3-benzodioxol-5-ol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 sesamol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 LUSZGTFNYDARNI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 138.031694 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H6O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 138.12074 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1OC2=C(O1)C=C(C=C2)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1OC2=C(O1)C=C(C=C2)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 38.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 138.031694 10 0 0 0 0 0 0 0 1 3