442908 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 8 8 8 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 24 26 26 26 27 27 27 28 28 28 12 22 11 42 13 23 26 24 27 25 28 8 9 10 13 11 14 29 12 30 31 18 32 33 17 34 15 35 16 36 37 38 16 39 40 19 20 21 41 24 43 23 44 45 46 47 48 49 25 25 50 51 52 53 54 55 56 57 58 1 1 1 1 2 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 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 8 10 9 13 2 1 8 7 11 14 29 1 1 11 2 17 8 34 2 1 12 1 15 9 35 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 5.732 6 2.268 8.5 5.5 7.5 4 4.5 4.866 3.5 5.5 4.866 3.134 4 4 3.134 6 2.5 5.5 7 2 5.732 7.5 6 7 9 6 8.5 4.81 5.4766 5.0781 4.0826 3.3923 6.12 4.866 4.5369 3.69 3.4631 4 2.597 2.19 6.62 4.88 7.31 2.31 1.38 5.112 5.732 6.352 8.4631 9.31 9.5369 6.5369 6.31 5.4631 8.5 9.12 8.5 -3.0981 -1.0981 -1.0981 1.5 3.232 3.232 -1.0981 -0.2321 -1.5981 -0.2321 -0.2321 -2.5981 -1.5981 0.634 -3.0981 -2.5981 0.634 -0.2321 1.5 0.634 0.634 -4.0981 1.5 2.366 2.366 0.634 4.0981 3.232 0.3049 -1.7057 -1.0155 -0.02 0.3785 -0.2321 -3.2181 0.944 1.1709 0.324 -3.7181 -2.9081 -0.769 -1.0981 1.5 0.097 1.1709 0.634 -4.0981 -4.7181 -4.0981 0.324 0.097 0.944 3.7881 4.635 4.4081 2.612 3.232 3.852 6 6 6 5 8 8 8 8 8 8 7 8 11 12 17 17 19 20 23 24 10 14 2 1 19 20 24 23 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 547 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000304000000000000000010000001A00000800000F14A098023206800006008802A05200000208002020000888010688C80D373284311A80702225C0150AB987CAE8FC8FA0000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,6R)-6-allyl-6-[(1S,2R)-2-hydroxy-1-methyl-2-(3,4,5-trimethoxyphenyl)ethyl]-4-methoxy-cyclohex-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,6R)-6-[(1R,2S)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-4-methoxy-6-prop-2-enyl-1-cyclohex-2-enone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>R</I>,6<I>R</I>)-6-[(1<I>R</I>,2<I>S</I>)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,6R)-6-[(1R,2S)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,6R)-4-methoxy-6-[(1R,2S)-1-oxidanyl-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-cyclohex-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,6R)-6-allyl-6-[(1S,2R)-2-hydroxy-1-methyl-2-(3,4,5-trimethoxyphenyl)ethyl]-4-methoxy-cyclohex-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H30O6/c1-7-10-22(13-16(25-3)8-9-19(22)23)14(2)20(24)15-11-17(26-4)21(28-6)18(12-15)27-5/h7-9,11-12,14,16,20,24H,1,10,13H2,2-6H3/t14-,16+,20-,22-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JCRROBQLLRCCAV-SQKDIAQBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.20423867 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H30O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)C2(CC(C=CC2=O)OC)CC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]([C@H](C1=CC(=C(C(=C1)OC)OC)OC)O)[C@]2(C[C@H](C=CC2=O)OC)CC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.20423867 28 4 4 0 0 0 0 0 1 -1