15558330 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 8 8 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 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 4 13 13 5 6 7 8 5 9 12 11 10 14 15 17 18 19 20 21 22 10 16 23 13 24 25 26 27 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 4 1 5 9 12 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 27 4.6783 6.2619 2.866 3.732 3.732 2 2.366 3.366 2.866 2 4.6783 3.732 5.2619 1.788 1.3894 2.866 2.903 2.056 1.8291 3.903 3.676 2.8291 1.4631 4.8709 3.112 3.732 4.352 -0.9877 -0.183 0.817 -0.683 0.317 0.317 1.683 1.683 -1.183 -0.683 0.6217 -1.683 -0.183 0.8996 0.2093 -1.803 1.993 2.22 1.373 1.373 2.22 1.993 -0.993 1.211 -1.683 -2.303 -1.683 3 4 12 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 323 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703000000000000000000000000000000100000000200000000000000040000000001A00000000000E44808000020800000400880220D208000000002000000808000000480004020021000210000480000821038000000F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,4,7a-trimethyl-5H-benzofuran-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,4,7a-trimethyl-5H-benzofuran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,4,7<I>a</I>-trimethyl-5<I>H</I>-1-benzofuran-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,4,7a-trimethyl-5H-1-benzofuran-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,4,7a-trimethyl-5H-1-benzofuran-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,4,7a-trimethyl-5H-benzofuran-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H14O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h4,6-7H,5H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VGQSMHFBCKKQHB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 178.099379685 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H14O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 178.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC=CC2(C1=CC(=O)O2)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC=CC2(C1=CC(=O)O2)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 178.099379685 13 1 0 1 0 0 0 0 1 -1