6708701 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 13 13 13 14 14 14 7 8 11 12 11 12 6 7 11 13 8 12 14 9 15 10 16 10 17 18 19 20 21 22 23 24 25 26 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 6 11 7 13 2 1 6 5 8 12 14 1 1 7 1 5 9 15 3 1 8 1 6 10 16 3 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 4.8473 2.3439 2 3.2007 3.6104 3.9524 5.584 5.3251 6.9829 6.7241 2.617 3.1675 3.2684 4.2944 5.9533 5.7866 7.5768 7.1778 6.5291 7.318 3.851 3.0563 2.6858 3.7118 4.5065 4.877 2.075 -0.519 1.2238 -2.075 0.4741 -0.4656 1.0924 0.1265 0.5836 -0.3824 0.4369 -1.0756 1.4138 -1.4053 1.5904 0.5405 0.4058 1.1721 -0.9709 -0.5601 1.6259 1.9964 1.2018 -1.6173 -1.9879 -1.1932 6 6 3 3 5 6 7 8 13 14 9 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 318 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000122448000300000000000120000000000001A00000000000E14A08002020800000400080000900800000000000000000001000000000016000000020000052000000001CBC8F08F80000000000000000000020000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,6S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,6S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>,6<I>S</I>)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.0<SUP>2,6</SUP>]decane-3,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,6S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,6S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,6S)-2,6-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5?,6?,9-,10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DHZBEENLJMYSHQ-OBDNUKKESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 196.07355886 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H12O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 196.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC12C3CCC(C1(C(=O)OC2=O)C)O3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@]12C3CCC([C@]1(C(=O)OC2=O)C)O3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 196.07355886 14 4 2 2 0 0 0 0 1 -1