70096620 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 36 37 8 8 8 8 8 8 6 6 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 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 19 19 19 20 10 11 14 19 16 33 20 21 37 21 8 9 10 22 9 23 24 25 26 27 28 12 13 14 16 15 29 17 17 30 18 31 20 32 34 35 36 21 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 16 3 12 18 20 32 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 4.732 8.1962 5.5981 6.4641 8.1962 9.0622 3 2.5 2 3.866 5.5981 6.4641 5.5981 7.3301 6.4641 6.4641 7.3301 7.3301 9.0622 7.3301 8.1962 2.8395 2.975 2.025 1.4174 1.8923 3.4675 4.2646 5.0611 6.4641 7.8671 7.8671 5.5981 8.7522 9.5991 9.3722 8.7331 -1.155 -1.155 0.345 1.845 2.845 1.345 -1.155 -0.289 -1.155 -1.655 -1.655 -1.155 -2.655 -1.655 -3.155 -0.155 -2.655 0.345 -1.655 1.345 1.845 -1.7539 0.1096 0.1096 -0.9429 -1.7656 -2.13 -2.13 -2.965 -3.775 -2.965 0.035 0.965 -2.1919 -1.965 -1.1181 3.155 8 8 8 8 8 8 1 11 11 12 13 14 15 16 12 13 14 15 17 17 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 426 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703800000000000000000000001800000000000000300000000000000000010000001A00000800000D04A09802320E800006008802A0D208020208002020000888014608C80C272284311A827820A5C01508B90780E02C0E00000008000800000000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(cyclopropylmethoxy)-6-methoxy-phenyl]-4-hydroxy-2-oxo-but-3-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(cyclopropylmethoxy)-6-methoxyphenyl]-4-hydroxy-2-oxo-3-butenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(cyclopropylmethoxy)-6-methoxyphenyl]-4-hydroxy-2-oxobut-3-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(cyclopropylmethoxy)-6-methoxyphenyl]-4-hydroxy-2-oxobut-3-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(cyclopropylmethoxy)-6-methoxy-phenyl]-4-oxidanyl-2-oxidanylidene-but-3-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(cyclopropylmethoxy)-6-methoxy-phenyl]-4-hydroxy-2-keto-but-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H16O6/c1-20-12-3-2-4-13(21-8-9-5-6-9)14(12)10(16)7-11(17)15(18)19/h2-4,7,9,16H,5-6,8H2,1H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CPVAVPWYXGREOB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.09468823 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H16O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C(=CC=C1)OCC2CC2)C(=CC(=O)C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C(=CC=C1)OCC2CC2)C(=CC(=O)C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 93.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.09468823 21 0 0 0 1 0 1 0 1 -1