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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 59 60 61 62 13.3204 10.915 6.8419 5.5496 2.809 4.8452 12.4539 12.4539 11.5028 11.5028 12.4539 11.8118 10.6938 11.1938 9.7802 6.2541 7.2487 8.0577 8.9712 9.6757 5.4451 6.1496 7.9532 4.5316 3.7226 4.4271 4.7406 3.8271 3.0181 2 12.7995 10.8904 13.0739 12.4539 11.8339 11.2222 12.0034 12.4015 10.7586 11.7834 11.0022 10.6041 7.7305 9.036 10.2923 9.6109 9.0591 6.7662 6.0848 5.533 8.5698 7.8883 7.3366 5.0437 4.3622 3.8104 2.6536 2.5165 3.3825 1.6356 1.4984 2.3644 1.634 1.634 -1.0385 -1.8118 -0.5915 -3.3941 2.134 1.134 0.825 2.443 3.134 -0.1261 0.2372 3.3941 0.6439 -0.2294 -0.1249 0.4629 0.0561 1.6384 -0.8172 0.7651 1.4574 -0.4105 -0.9983 0.584 -2.3995 -1.9928 -2.5806 -1.1793 0.3574 2.54 3.134 3.754 3.134 -0.3177 -0.7157 0.0655 -0.3794 3.5856 3.9837 3.2025 -0.5151 -0.5605 1.7032 2.255 1.5736 0.8299 1.3817 0.7003 1.5222 2.074 1.3926 0.6488 1.2006 0.5192 -2.079 -2.945 -3.0822 -0.6777 -1.5438 -1.6809 8 8 6 6 5 6 6 6 8 8 8 8 4 4 7 8 9 10 16 17 21 24 25 27 21 27 11 31 12 14 22 18 24 25 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 939 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000001224000120000000244000000000000000000000001A00000000000C54A08002020800000400880220D2080000080020200000080100004809040200210002100005C0000AA1038000000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[(2R,3S)-3-[(1E,3E)-1,3-dimethyl-4-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]buta-1,3-dienyl]-2-methyl-oxiran-2-yl]-4-methoxy-3,5-dimethyl-pyran-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-3,5-dimethyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]-2-oxiranyl]-2-pyranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-3,5-dimethyl-6-[(2<I>R</I>,3<I>S</I>)-2-methyl-3-[(2<I>E</I>,4<I>E</I>)-4-methyl-5-[(1<I>S</I>,2<I>S</I>,4<I>R</I>,5<I>R</I>)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-3,5-dimethyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-3,5-dimethyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[(2R,3S)-3-[(1E,3E)-1,3-dimethyl-4-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]buta-1,3-dienyl]-2-methyl-oxiran-2-yl]-4-methoxy-3,5-dimethyl-pyran-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H32O6/c1-12(11-22(6)21-23(7,30-21)16(5)28-22)10-13(2)18-24(8,29-18)19-14(3)17(26-9)15(4)20(25)27-19/h10-11,16,18,21H,1-9H3/b12-11+,13-10+/t16-,18+,21+,22+,23-,24-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JSVLNARHSWZARV-FOOXNAEUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.21988874 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H32O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C2(C(O2)C(O1)(C)C=C(C)C=C(C)C3C(O3)(C)C4=C(C(=C(C(=O)O4)C)OC)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1[C@@]2([C@@H](O2)[C@](O1)(C)/C=C(\C)/C=C(\C)/[C@H]3[C@](O3)(C)C4=C(C(=C(C(=O)O4)C)OC)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.21988874 30 6 6 0 2 2 0 0 1 -1