71541221 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 38 39 8 8 8 8 8 6 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 1 1 2 3 3 4 4 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 13 13 13 14 14 15 15 15 16 16 17 18 19 19 19 21 21 21 11 12 12 17 36 20 21 20 7 10 22 23 8 12 9 15 11 16 13 24 25 14 20 26 27 17 19 28 29 30 18 31 18 32 33 34 35 37 38 39 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 37 38 39 6.0682 7.8003 2.5381 11.2644 10.3984 7.8003 6.9343 6.0682 5.2022 8.6663 5.2022 6.9343 9.5323 4.3083 6.0682 4.3083 3.4022 3.4022 4.3198 10.3984 12.1304 8.1988 7.4018 8.2678 9.0649 9.9309 9.1338 6.6882 6.0682 5.4482 4.3154 2.8665 3.6999 4.327 4.9398 2 11.8204 12.6674 12.4404 -0.9827 -0.9827 -1.0068 1.0173 -0.4827 1.0173 0.5173 1.0173 0.5173 0.5173 -0.4827 -0.4827 1.0173 -1.0174 2.0173 1.052 -0.5035 0.5381 -2.0173 0.5173 0.5173 1.4922 1.4922 0.0423 0.0423 1.4922 1.4922 2.0173 2.6373 2.0173 1.6719 0.8502 -2.0245 -2.6373 -2.0101 -0.6989 -0.0196 0.2073 1.0542 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 8 9 9 11 14 16 17 11 12 8 12 9 11 16 14 17 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 454 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000304000000000000000810000001A00000800000C04809802320E80000600880220D208000208002020000888010608C80C273286301A827A20A5C01508B90788E8EC0E20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(7-hydroxy-4,8-dimethyl-2-oxo-chromen-3-yl)butanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(7-hydroxy-4,8-dimethyl-2-oxo-1-benzopyran-3-yl)butanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)butanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)butanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(4,8-dimethyl-7-oxidanyl-2-oxidanylidene-chromen-3-yl)butanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(7-hydroxy-2-keto-4,8-dimethyl-chromen-3-yl)butyric acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H18O5/c1-9-11-7-8-13(17)10(2)15(11)21-16(19)12(9)5-4-6-14(18)20-3/h7-8,17H,4-6H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QQTATAGPAZGEJS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.11542367 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H18O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)OC2=C1C=CC(=C2C)O)CCCC(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)OC2=C1C=CC(=C2C)O)CCCC(=O)OC 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 2021.05.07 290.11542367 21 0 0 0 0 0 0 0 1 -1