10545 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 2 3 5 4 7 8 6 13 14 6 9 10 15 16 11 12 17 9 18 19 20 21 22 23 24 25 26 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 3 1 4 7 8 3 1 5 2 6 9 10 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 28 2.342 2 3.7147 5.1137 3.9735 5.3725 3.4559 2.7369 3.603 4.2324 4.163 2.49 4.9187 5.7076 5.9664 5.5674 4.0548 2.1405 3.8384 4.8312 4.3928 3.6335 3.7246 4.6014 4.6014 2.3295 1.8911 2.6505 -0.9128 0.0269 -0.3208 -0.8296 0.6452 0.1363 -1.2867 1.4938 1.9938 1.6111 -1.9938 -1.5455 -1.4181 -1.0074 -0.0414 0.7249 -1.1262 1.663 2.5674 1.4506 2.21 1.7716 -2.4322 -2.4322 -1.5554 -0.9466 -1.706 -2.1444 3 3 3 5 7 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 222 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000000000000000000000244080000000000000000000001A00000400000D44808000020000000000800020420000000000200000080800000008000402000000001000048000080003C0C0500E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MGYMHQJELJYRQS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 168.115029749 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H16O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 168.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C12CCC(C=C1)(OO2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C12CCC(C=C1)(OO2)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 168.115029749 12 2 0 2 0 0 0 0 1 1