11052747 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 29 30 31 32 33 34 35 36 37 38 39 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 2 3 7 16 4 8 17 5 10 18 6 12 19 6 20 21 22 23 9 24 25 11 26 11 27 28 29 30 31 13 14 15 32 33 34 35 36 37 38 39 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 2 7 3 16 2 1 2 1 4 8 17 1 1 3 1 5 10 18 1 1 4 2 6 12 19 1 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 29 30 31 32 33 34 35 36 37 38 39 3.732 3.732 2.866 2.866 2 2 4.626 4.626 5.5321 2.866 5.5321 2.866 6.3961 2 3.732 4.4714 4.4714 3.403 3.403 1.788 1.3894 1.3894 1.788 5.0196 4.2214 4.6188 6.1429 5.7411 3.486 2.866 2.246 6.0841 6.9319 6.7082 1.69 1.4631 2.31 3.732 4.269 0.75 -0.25 1.25 -0.75 0.75 -0.25 1.2847 -0.7847 0.7708 2.25 -0.2708 -1.75 -0.7742 -2.25 -2.25 0.3307 0.1693 1.56 -1.06 1.3326 0.6423 -0.1423 -0.8326 1.7637 1.7544 -1.4046 0.6647 1.3545 2.25 2.87 2.25 -1.3099 -1.0862 -0.2384 -1.7131 -2.56 -2.7869 -2.87 -1.94 5 5 5 6 1 2 3 4 16 17 10 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 284 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0700000000000000000000000000000000000000000304000000000000000800000001800000000000D008000000200000000008002204200000000002000000008000000080000020001000000000080000800030080C00E80000000000000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4R,4aS,8aR)-1-isopropenyl-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4R,4aS,8aR)-4,7-dimethyl-1-(1-methylethenyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,4<I>R</I>,4<I>a</I><I>S</I>,8<I>a</I><I>R</I>)-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4<I>a</I>,5,6,8<I>a</I>-octahydronaphthalene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4R,4aS,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,8a-octahydronaphthalene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4R,4aS,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,8a-octahydronaphthalene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4R,4aS,8aR)-1-isopropenyl-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12-15H,1,5-8H2,2-4H3/t12-,13+,14+,15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HMTAHNDPLDKYJT-CBBWQLFWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.187800766 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H24 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCC(C2C1CCC(=C2)C)C(=C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)C 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 2021.10.14 204.187800766 15 4 4 0 0 0 0 0 1 -1