45073499 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 40 41 8 8 6 6 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 18 13 40 19 41 4 5 10 20 7 9 21 6 22 23 8 24 25 8 26 12 11 13 14 15 16 18 27 28 29 17 30 31 32 33 34 19 35 19 36 37 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 3 4 5 10 20 1 1 4 3 7 9 21 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 40 41 2.5369 4.269 5.135 4.269 5.135 4.269 3.403 3.403 4.269 6.1198 5.135 2.5369 3.403 6.4618 6.7626 5.135 3.403 6.001 4.269 5.3471 5.0051 5.7456 5.3471 4.6675 3.8705 2.866 2.8469 2 2.2269 7.0444 6.6739 5.8792 6.5506 7.3732 5.672 2.866 6.311 6.538 5.691 2 4.8059 0.155 -2.845 1.655 1.155 2.655 3.155 1.655 2.655 0.155 1.8286 -0.345 3.155 -0.345 2.7683 1.0626 -1.345 -1.345 0.155 -1.845 1.0724 0.73 2.5473 3.2376 3.63 3.63 1.345 3.6919 3.465 2.6181 2.5563 3.351 2.9804 0.48 1.1703 -1.655 -1.655 -0.3819 0.465 0.6919 -0.155 -3.155 5 5 8 8 8 8 8 8 3 4 9 9 11 13 16 17 10 21 11 13 16 17 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 372 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000304000000000000000010000001A00000800000D0480980032068000020080022042000002000020200000880006088808272282111280700025C01508980780E0F40EA0000108001800004000021000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1R,6R)-6-isopropenyl-3-methyl-cyclohex-2-en-1-yl]-5-methyl-benzene-1,3-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-4-[(1R,6R)-3-methyl-6-(1-methylethenyl)-1-cyclohex-2-enyl]benzene-1,3-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-4-[(1<I>R</I>,6<I>R</I>)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-methyl-4-[(1R,6R)-3-methyl-6-prop-1-en-2-yl-cyclohex-2-en-1-yl]benzene-1,3-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1R,6R)-6-isopropenyl-3-methyl-cyclohex-2-en-1-yl]-5-methyl-resorcinol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H22O2/c1-10(2)14-6-5-11(3)7-15(14)17-12(4)8-13(18)9-16(17)19/h7-9,14-15,18-19H,1,5-6H2,2-4H3/t14-,15+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KDZOUSULXZNDJH-LSDHHAIUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 258.161979940 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H22O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 258.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(C(CC1)C(=C)C)C2=C(C=C(C=C2C)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C=C2C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 258.161979940 19 2 2 0 0 0 0 0 1 -1