74711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 9 9 9 10 4 7 5 9 10 5 6 11 12 8 13 8 10 14 15 16 17 18 1 1 1 1 2 1 2 1 1 1 1 2 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 18 5.4543 2.9511 7.9575 4.6453 3.6942 4.9543 6.2633 5.9543 2 7.2144 3.2056 3.9853 4.5898 6.3187 1.8084 1.4103 2.1916 7.3432 -0.6056 0.3423 0.3423 -0.0178 -0.3268 0.9333 -0.0178 0.9333 0.0333 -0.3268 -0.7085 -0.8742 1.4348 1.4348 0.623 -0.1583 -0.5564 -0.9333 8 8 8 8 8 1 1 4 6 7 4 7 6 8 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 113 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603000000000000000000000000000000120000000000000000000000000018000001A00000000000804A090023204800004408800A85280020208002420000888014608C80D263284351E821920A4C0110AA987886E0C6000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(methoxymethyl)furan-2-carbaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(methoxymethyl)-2-furancarboxaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(methoxymethyl)furan-2-carbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(methoxymethyl)furan-2-carbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(methoxymethyl)furan-2-carbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(methoxymethyl)furfural InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ASHVULSQMDWKFO-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 140.047344113 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H8O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 140.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCC1=CC=C(O1)C=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCC1=CC=C(O1)C=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 39.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 140.047344113 10 0 0 0 0 0 0 0 1 -1