12303031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 14 14 15 15 15 16 17 11 12 13 13 14 16 17 18 10 11 14 19 12 15 20 13 17 13 18 16 21 16 22 23 24 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 9 10 11 14 19 1 1 10 9 15 12 20 2 1 11 1 13 9 17 2 1 12 2 10 13 18 1 1 14 5 16 9 21 2 1 16 6 15 14 24 2 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 4.9326 4.1561 5.047 6.0651 6.7982 8.5947 2.7748 2.1499 6.0464 6.3884 4.6737 4.4149 5.1515 6.8314 7.3818 7.655 3.2748 3.016 5.7557 6.6792 7.374 7.3398 7.9926 7.7308 -1.3367 1.561 2.5723 1.9845 -2.5723 -1.3582 -1.7456 0.5863 -0.9628 -0.0231 -0.3708 0.5951 1.5777 -1.5728 -0.0604 -1.0162 -0.8796 0.0863 -1.7616 0.7756 -1.8727 0.5582 0.0464 -1.6316 5 5 5 6 6 6 9 10 11 12 14 16 19 20 1 2 5 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 459 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 0000037180700000078000000000000000000000000183040000200000000000180000000000001802000000000D038000C00000000000008000004000000000002000000008400002080000020100000000000080000800030080C00E80000000000000000000000000000001100048800200 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,3R,4S,6R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,3R,4S,6R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,2<I>R</I>,3<I>R</I>,4<I>S</I>,6<I>R</I>,7<I>R</I>)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0<SUP>2,6</SUP>]dec-8-ene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,3R,4S,6R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,3R,4S,6R,7R)-1,3,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1.02,6]dec-8-ene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,3R,4S,6R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3+,4-,5+,8-,9+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BIWJNBZANLAXMG-DPSYREKSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.791872 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H6Cl8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 409.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@@H]2[C@H]([C@H]([C@H]1Cl)Cl)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.797772 18 6 6 0 0 0 0 0 1 1