71426847 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 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 9 11 8 29 10 30 17 6 7 18 19 8 20 21 9 22 23 10 24 25 26 27 28 12 13 14 31 15 32 16 17 16 33 34 35 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 8 2 6 10 24 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 5.135 4.269 2.5369 7.7331 4.269 3.403 4.269 3.403 5.135 2.5369 6.001 6.001 6.8671 6.8671 7.7331 7.7331 6.8671 4.481 4.8796 3.1909 2.7924 4.0569 3.6584 3.403 5.3471 5.7456 2.3249 1.9264 4.269 2 5.4641 6.8671 8.27 8.27 6.3301 1.155 -3.345 -4.345 4.655 -1.345 -1.845 -0.345 -2.845 0.155 -3.345 1.655 2.655 1.155 3.155 1.655 2.655 4.155 -1.9276 -1.2373 -1.2624 -1.9527 0.2376 -0.4527 -3.465 -0.4276 0.2627 -2.7624 -3.4527 -3.965 -4.655 2.965 0.535 1.345 2.965 4.465 6 8 8 8 8 8 8 8 11 11 12 13 14 15 2 12 13 14 15 16 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 208 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A098023006800006008802285280000208002420000888010608C80D363284351A827920A4C01109A9878AE81C8E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(5S)-5,6-dihydroxyhexoxy]benzaldehyde IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(5S)-5,6-dihydroxyhexoxy]benzaldehyde IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(5<I>S</I>)-5,6-dihydroxyhexoxy]benzaldehyde IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(5S)-5,6-dihydroxyhexoxy]benzaldehyde IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(5S)-5,6-bis(oxidanyl)hexoxy]benzaldehyde IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(5S)-5,6-dihydroxyhexoxy]benzaldehyde InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H18O4/c14-9-11-4-3-6-13(8-11)17-7-2-1-5-12(16)10-15/h3-4,6,8-9,12,15-16H,1-2,5,7,10H2/t12-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KMAOFMIFMWFAQP-LBPRGKRZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.12050905 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H18O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)OCCCCC(CO)O)C=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)OCCCC[C@@H](CO)O)C=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 238.12050905 17 1 1 0 0 0 0 0 1 -1