71541124 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 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 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 14 14 14 15 16 17 17 17 19 19 19 20 20 20 9 13 18 19 15 31 13 18 7 9 12 8 14 11 13 10 15 17 18 21 22 16 23 24 25 26 16 27 28 29 30 20 32 33 34 35 36 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 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 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 6.0682 9.5323 2.5381 7.8003 8.6663 5.2022 6.0682 6.9343 5.2022 4.3083 7.8003 4.3083 6.9343 6.0682 3.4022 3.4022 4.3198 8.6663 10.3984 11.2644 8.1988 7.4018 4.3154 6.6882 6.0682 5.4482 2.8665 3.6999 4.327 4.9398 2 9.9998 10.7969 11.5744 11.8013 10.9544 -0.9827 1.0173 -1.0068 -0.9827 -0.4827 0.5173 1.0173 0.5173 -0.4827 -1.0174 1.0173 1.052 -0.4827 2.0173 -0.5035 0.5381 -2.0173 0.5173 0.5173 1.0173 1.4922 1.4922 1.6719 2.0173 2.6373 2.0173 0.8502 -2.0245 -2.6373 -2.0101 -0.6989 0.0423 0.0423 0.4804 1.3273 1.5542 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 6 7 8 9 10 12 15 9 13 7 9 12 8 13 10 15 16 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 440 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000304000000000000000810000001A00000800000C04A09802320E80000600880220D208000208002020000888010608C80C273286301A827A20A5C01508B907C3E0EC0E20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(7-hydroxy-4,8-dimethyl-2-oxo-chromen-3-yl)acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(7-hydroxy-4,8-dimethyl-2-oxo-1-benzopyran-3-yl)acetic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(4,8-dimethyl-7-oxidanyl-2-oxidanylidene-chromen-3-yl)ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(7-hydroxy-2-keto-4,8-dimethyl-chromen-3-yl)acetic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H16O5/c1-4-19-13(17)7-11-8(2)10-5-6-12(16)9(3)14(10)20-15(11)18/h5-6,16H,4,7H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RMVABQWOTFZIFM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.09977361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H16O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)CC1=C(C2=C(C(=C(C=C2)O)C)OC1=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)CC1=C(C2=C(C(=C(C=C2)O)C)OC1=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.09977361 20 0 0 0 0 0 0 0 1 -1