21677592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 17 9 10 11 12 15 16 17 18 10 11 14 12 17 13 15 13 16 19 20 18 21 22 16 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 9 1 10 11 14 1 1 10 2 12 9 17 2 1 11 3 9 13 15 1 1 12 4 13 10 16 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 6.5835 5.5574 4.0091 4.7856 2.003 2.6278 6.6512 8.4477 6.2415 5.8994 4.2679 4.5268 5.0045 7.2348 2.869 3.1278 6.6844 7.508 4.6867 5.6177 7.1928 7.8456 1.4138 -1.4053 2.0583 -0.8395 1.0836 -1.2484 -2.075 -0.861 0.4741 -0.4656 1.0924 0.1265 2.075 0.4369 0.5836 -0.3824 -1.0756 -0.519 2.6074 2.167 1.0554 0.5436 5 5 6 5 9 10 11 12 1 2 3 4 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 538 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180700000078000000000000000000000000182040000200000000000100000000000001802000000000C028000000000000000008000004000000000002000000008400002080000020100000000000080000800030080C00E80000000000000000000000000000001100048800200 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,2S,6R,7S)-1,2,3,4,6,7,8,9-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,2S,6R,7S)-1,2,3,4,6,7,8,9-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (1<I>R</I>,2<I>S</I>,6<I>R</I>,7<I>S</I>)-1,2,3,4,6,7,8,9-octachlorotricyclo[5.2.1.0<SUP>2,6</SUP>]deca-3,8-diene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,2S,6R,7S)-1,2,3,4,6,7,8,9-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,2S,6R,7S)-1,2,3,4,6,7,8,9-octakis(chloranyl)tricyclo[5.2.1.02,6]deca-3,8-diene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (1R,2S,6R,7S)-1,2,3,4,6,7,8,9-octachlorotricyclo[5.2.1.02,6]deca-3,8-diene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H4Cl8/c11-3-1-9(17)7(15)2-8(16,6(14)5(7)13)10(9,18)4(3)12/h1-2H2/t7-,8+,9+,10-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IQSMWCVXFYYACT-JLIMGVALSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.776221 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H4Cl8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(=C(C2(C1(C3(CC2(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(=C([C@]2([C@@]1([C@@]3(C[C@]2(C(=C3Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.782122 18 4 4 0 0 0 0 0 1 -1