190948 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 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 2 3 4 4 5 5 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 15 15 15 16 16 16 17 18 18 19 19 20 9 31 11 14 17 34 21 35 21 8 9 22 23 10 11 15 24 14 16 12 13 18 14 17 21 25 26 27 28 29 19 20 30 20 32 33 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 9 1 7 15 24 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 5.135 7.7331 7.7331 9.4815 2.5369 3.403 6.001 6.8671 5.135 6.8671 7.7331 8.5991 8.5991 7.7331 4.269 6.001 9.4931 9.4931 10.3991 10.3991 3.403 6.3996 5.6025 5.672 4.6675 3.8705 5.691 5.4641 6.311 9.4859 4.5981 10.9349 10.9349 10.0148 2 -0.3246 2.1754 -1.8246 -1.8592 1.1754 -0.3246 1.1754 0.6754 0.6754 -0.3246 1.1754 0.6754 -0.3246 -0.8246 1.1754 -0.8246 -0.8593 1.21 -0.3454 0.6962 0.6754 1.6503 1.6503 0.3654 1.6503 1.6503 -0.2877 -1.1346 -1.3615 1.83 -0.6346 -0.6575 1.0083 -2.1754 0.8654 6 8 8 8 8 8 8 9 12 12 13 17 18 19 1 13 18 17 19 20 20 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 506 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0703800000000000000000000000000000000000000304000000000000000810000001A00000800000C14A09802320E800002008802A0D208000200002420000888010608C808363682151280714025E0110899878BC8F08E80000100001800000000020000300000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (3S)-3-hydroxy-4-(5-hydroxy-3-methyl-1,4-dioxo-2-naphthyl)butanoic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (3S)-3-hydroxy-4-(5-hydroxy-3-methyl-1,4-dioxo-2-naphthalenyl)butanoic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (3S)-3-hydroxy-4-(5-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (3S)-4-[3-methyl-5-oxidanyl-1,4-bis(oxidanylidene)naphthalen-2-yl]-3-oxidanyl-butanoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (3S)-3-hydroxy-4-(5-hydroxy-1,4-diketo-3-methyl-2-naphthyl)butyric acid InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C15H14O6/c1-7-10(5-8(16)6-12(18)19)15(21)9-3-2-4-11(17)13(9)14(7)20/h2-4,8,16-17H,5-6H2,1H3,(H,18,19)/t8-/m0/s1 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 MIJQQLCPVSCPSU-QMMMGPOBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 290.079038 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C15H14O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 290.26806 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC1=C(C(=O)C2=C(C1=O)C(=CC=C2)O)CC(CC(=O)O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC1=C(C(=O)C2=C(C1=O)C(=CC=C2)O)C[C@@H](CC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 112 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 290.079038 21 1 1 0 0 0 0 0 1 47