74663 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 6 7 8 8 9 9 4 5 8 16 9 17 6 8 7 9 7 10 11 12 13 14 15 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 5.0929 7.5961 2.5896 5.9019 4.2839 5.5929 4.5929 6.853 3.3328 5.9573 4.2284 6.5619 7.3415 2.8442 3.6239 8.1858 2 -0.7694 0.1785 0.1785 -0.1816 -0.1816 0.7694 0.7694 -0.4907 -0.4907 1.271 1.271 -1.0381 -0.8724 -0.8724 -1.0381 -0.0131 -0.0131 8 8 8 8 8 1 1 4 5 6 4 5 6 7 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.4 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603000000000000000000000000000000120000000000000000000000000018000001A00000800000804A090023004800006408800A05200020208002420000888014608C80D363284351A825920A4C0110BB9878864040000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(hydroxymethyl)-2-furyl]methanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(hydroxymethyl)-2-furanyl]methanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(hydroxymethyl)furan-2-yl]methanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(hydroxymethyl)furan-2-yl]methanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-(hydroxymethyl)furan-2-yl]methanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5-methylol-2-furyl)methanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H8O3/c7-3-5-1-2-6(4-8)9-5/h1-2,7-8H,3-4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DSLRVRBSNLHVBH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 128.047344113 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H8O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 128.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(OC(=C1)CO)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(OC(=C1)CO)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 128.047344113 9 0 0 0 0 0 0 0 1 -1