71541125 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 40 41 42 43 44 45 8 8 8 8 8 6 6 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 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 14 14 14 15 15 16 16 16 17 17 17 18 19 20 20 20 22 22 22 23 23 23 10 13 18 40 13 21 22 21 7 8 13 11 24 25 9 17 10 15 12 14 26 27 16 18 21 28 29 19 30 20 31 32 33 34 35 19 36 37 38 39 23 41 42 43 44 45 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 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 37 38 39 40 41 42 43 44 45 6.0682 2.5381 7.8003 11.2644 10.3984 6.9343 7.8003 6.0682 5.2022 5.2022 8.6663 4.3083 6.9343 9.5323 4.3083 4.3198 6.0682 3.4022 3.4022 3.4597 10.3984 12.1304 12.9965 8.1988 7.4018 8.2678 9.0649 9.9309 9.1338 4.3154 4.5386 4.9291 6.6882 6.0682 5.4482 2.8665 3.1435 2.9263 3.7758 2 11.7319 12.529 13.3065 13.5334 12.6865 -0.7277 -0.7519 -0.7277 1.2723 -0.2277 0.7723 1.2723 1.2723 0.7723 -0.2277 0.7723 -0.7624 -0.2277 1.2723 1.307 -1.7623 2.2723 -0.2485 0.7931 -2.2723 0.7723 0.7723 1.2723 1.7472 1.7472 0.2973 0.2973 1.7472 1.7472 1.9269 -2.3424 -1.6476 2.2723 2.8923 2.2723 1.1052 -1.739 -2.5885 -2.8056 -0.4439 0.2973 0.2973 0.7354 1.5823 1.8092 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 9 9 10 12 15 18 10 13 8 13 9 10 15 12 18 19 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 482 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000304000000000000000810000001A00000800000C04A09802320E80000600880220D208000208002020000888010608C80C273286301A827A20A5C01508B90788E8EC0E20000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-(8-ethyl-7-hydroxy-4-methyl-2-oxo-chromen-3-yl)butanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(8-ethyl-7-hydroxy-4-methyl-2-oxo-1-benzopyran-3-yl)butanoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-(8-ethyl-7-hydroxy-4-methyl-2-oxochromen-3-yl)butanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-(8-ethyl-7-hydroxy-4-methyl-2-oxochromen-3-yl)butanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-(8-ethyl-4-methyl-7-oxidanyl-2-oxidanylidene-chromen-3-yl)butanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(8-ethyl-7-hydroxy-2-keto-4-methyl-chromen-3-yl)butyric acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H22O5/c1-4-12-15(19)10-9-13-11(3)14(18(21)23-17(12)13)7-6-8-16(20)22-5-2/h9-10,19H,4-8H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UICXESKRHYQRQW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.14672380 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H22O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C=CC2=C1OC(=O)C(=C2C)CCCC(=O)OCC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C=CC2=C1OC(=O)C(=C2C)CCCC(=O)OCC)O 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 2021.05.07 318.14672380 23 0 0 0 0 0 0 0 1 -1