29746 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 8 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 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 3 35 3 5 6 12 4 7 8 13 14 9 15 16 10 17 18 11 19 20 9 21 22 23 24 11 25 26 27 28 29 30 31 32 33 34 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 1 1 1 1 1 1 1 1 2 3 5 6 12 1 1 3 1 4 2 7 2 1 4 3 13 8 14 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 25 26 27 28 29 30 31 32 33 34 35 3.732 3.732 3.732 2.866 2.866 4.626 4.626 2 2 5.5321 5.5321 3.732 2.866 2.3291 3.2646 2.4675 5.0196 4.2214 4.2214 5.0196 1.3894 1.788 1.788 1.3894 6.1429 5.7411 5.7411 6.1429 4.352 3.732 3.112 2.246 2.866 3.486 4.269 -1.25 0.75 -0.25 -0.75 1.25 1.2847 -0.7847 -0.25 0.75 0.7708 -0.2708 1.75 -1.75 -1.06 1.725 1.725 1.7637 1.7544 -1.2544 -1.2637 -0.1423 -0.8326 1.3326 0.6423 0.6647 1.3545 -0.8545 -0.1647 1.75 2.37 1.75 -1.75 -2.37 -1.75 -1.56 6 5 5 2 3 4 12 1 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 201 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E0702000000000000000000000000000000000000000306000000000000000C00000001A00000800000F4480800002000000020000000000000000000000000000000000000000000200000000400004000000000180C0E00F80000000000000000000040000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,4aS,8aR)-4,8a-dimethyldecalin-4a-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,4aS,8aR)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>S</I>,4<I>a</I><I>S</I>,8<I>a</I><I>R</I>)-4,8<I>a</I>-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4<I>a</I>-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,4aS,8aR)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,4aS,8aR)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,4aS,8aR)-4,8a-dimethyldecalin-4a-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JLPUXFOGCDVKGO-TUAOUCFPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.167065321 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H22O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCCC2(C1(CCCC2)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1CCC[C@@]2([C@@]1(CCCC2)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.167065321 13 3 3 0 0 0 0 0 1 -1