140734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 2 3 4 9 5 6 10 4 7 11 8 12 6 7 13 8 14 8 15 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 4 7 11 3 1 4 1 3 8 12 3 1 5 2 6 7 13 3 1 6 2 5 8 14 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2.5 2.5 1.5 0.5 1.5 1.5 1.5 0.5 3.7748 3.794 1.431 -0.7904 0.1831 1.5592 0.2129 -0.7817 -1.8 -3.8 0 -2.35 -4.15 -6.35 -2.15 -4.35 -1.4697 -4.0446 1.3151 -2.0869 -4.15 -7.6656 -1.8712 -4.6526 3 3 3 3 3 4 5 6 1 1 2 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 176 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 00000371C070000000000000000000000000183060C183000000000000000000000000000000001800000000000D008000000000000000000000000000000000000000000000000000000000020000000000000000000000010080C00E80000000000000008000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentacyclo[3.3.0.02,4.03,7.06,8]octane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentacyclo[3.3.0.02,4.03,7.06,8]octane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentacyclo[3.3.0.0<SUP>2,4</SUP>.0<SUP>3,7</SUP>.0<SUP>6,8</SUP>]octane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentacyclo[3.3.0.02,4.03,7.06,8]octane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentacyclo[3.3.0.02,4.03,7.06,8]octane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentacyclo[3.3.0.02,4.03,7.06,8]octane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H8/c1-2-5(1)6-3-4(6)8(2)7(1)3/h1-8H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YIJMEXRVJPVGIY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 104.062600255 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 104.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C12C3C4C3C5C4C1C25 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C12C3C4C3C5C4C1C25 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 2021.10.14 104.062600255 8 4 0 4 0 0 0 0 1 -1