44135708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 11 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 3 -1 1 2 2 3 4 5 6 6 6 7 8 8 9 10 12 12 12 13 13 13 3 8 11 9 7 11 7 9 11 10 10 12 13 14 18 19 20 15 16 17 7 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 6 7 11 9 3 13 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 4.5981 4.5981 4.5981 2 5.4641 3.732 2.866 3.732 3.732 2.866 4.5981 3.732 2.866 2.3291 3.176 2.3291 2.556 3.112 3.732 4.352 2.75 -1.25 1.75 0.25 0.25 0.25 -0.25 -1.75 1.25 -1.25 -0.25 -2.75 1.75 -1.56 2.2869 2.06 1.2131 -2.75 -3.37 -2.75 1 6 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 314 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180703820000000000000000000000000000000000000200000000000000000000000001A00000000000C048080000208000004008802A0D2080000080020200000080100004800041408210002100004A0000821020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-(6-methyl-2,4-dioxo-pyran-3-ylidene)ethanolate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-(6-methyl-2,4-dioxo-3-pyranylidene)ethanolate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-(6-methyl-2,4-dioxopyran-3-ylidene)ethanolate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-[6-methyl-2,4-bis(oxidanylidene)pyran-3-ylidene]ethanolate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;1-(2,4-diketo-6-methyl-pyran-3-ylidene)ethanolate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,9H,1-2H3;/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DSOWAKKSGYUMTF-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 190.02420298 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H7NaO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 190.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=O)C(=C(C)[O-])C(=O)O1.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=O)C(=C(C)[O-])C(=O)O1.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 190.02420298 13 0 0 0 1 0 1 0 2 -1