6427076 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 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 5 5 5 6 6 6 7 7 7 8 8 10 11 11 11 12 12 12 4 9 9 4 5 6 13 8 14 9 11 15 7 16 17 10 18 19 10 20 12 21 22 23 24 25 26 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 4 5 6 13 3 1 4 1 3 8 14 3 1 5 3 9 11 15 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 5.5443 7.1279 4.5981 4.5981 5.5443 3.732 2.866 3.732 6.1279 2.866 5.855 2 4.6637 4.6637 5.1068 4.1306 3.3335 2.654 2.2554 3.732 6.4443 6.0476 5.2656 1.69 1.4631 2.31 -1.1824 -0.3776 0.1224 -0.8776 0.4271 0.6224 0.1224 -1.3776 -0.3776 -0.8776 1.3776 -1.3776 0.7389 -1.4942 0.8665 1.0973 1.0973 0.705 0.0147 -1.9976 1.185 1.967 1.5702 -0.8407 -1.6876 -1.9146 3 3 3 3 4 5 6 8 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 242 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371C0703000000000000000000000000000000120000000200000000000000040000000001A00000000000D14A08002020800000400880220D208000000002000000008010000080004120021000210000480000820038AC8608E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-benzofuran-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-benzofuran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,6-dimethyl-3<I>a</I>,4,5,7<I>a</I>-tetrahydro-3<I>H</I>-1-benzofuran-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-benzofuran-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5,7-9H,3-4H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NQWBFQXRASPNLB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 166.099379685 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H14O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 166.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C2CCC(=CC2OC1=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C2CCC(=CC2OC1=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 166.099379685 12 3 0 3 0 0 0 0 1 -1