10899285 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 13 13 5 6 8 12 23 12 6 7 10 8 11 9 12 14 9 13 15 16 17 18 19 20 21 22 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 1 7 6 10 2 1 6 1 5 8 11 1 1 7 5 9 12 14 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 5.4054 3.2788 2.3006 3.9479 4.5388 4.5388 3.5878 3.5878 3 4.5388 4.5388 3.2788 2 2.9754 5.1588 4.5388 3.9188 3.9188 4.5388 5.1588 1.69 1.69 2.109 -0.3988 -2.1589 1.5692 2.1044 0.1012 -0.8988 0.4102 -1.2078 -0.3988 1.1012 -1.8988 1.3613 -0.3988 0.5072 1.1012 1.7212 1.1012 -1.8988 -2.5188 -1.8988 0.1382 -0.9357 2.1589 5 5 5 5 6 7 10 11 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 346 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000001200000180000000240000000000000000000000001A00000800000D44808000020800000600880280D2080200000020000000000140004800001600010402400005E000000081CBEE3CEE8000000000000000000000000000000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5S)-1,5-dimethyl-3-methylene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5S)-1,5-dimethyl-3-methylene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,2<I>R</I>,5<I>S</I>)-1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5S)-1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5S)-1,5-dimethyl-3-methylidene-4-oxidanylidene-6-oxabicyclo[3.1.0]hexane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5S)-4-keto-1,5-dimethyl-3-methylene-6-oxabicyclo[3.1.0]hexane-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H10O4/c1-4-5(7(11)12)8(2)9(3,13-8)6(4)10/h5H,1H2,2-3H3,(H,11,12)/t5-,8-,9+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HBECYYFDLZZMPL-WLGLDCGKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.05790880 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H10O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC12C(C(=C)C(=O)C1(O2)C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@]12[C@@H](C(=C)C(=O)[C@]1(O2)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.05790880 13 3 3 0 0 0 0 0 1 -1