C79H98O36 — CID 160622338
[2-[(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3-prop-2-enoyloxypropanoate;[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2-methylprop-2-enoate;[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] prop-2-enoate;[3-oxo-3-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propyl] 2-methylprop-2-enoate (PubChem CID 160622338) has the molecular formula C79H98O36 and a molecular weight of 1623.62 g/mol. Its IUPAC name is [2-[(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3-prop-2-enoyloxypropanoate;[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2-methylprop-2-enoate;[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] prop-2-enoate;[3-oxo-3-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propyl] 2-methylprop-2-enoate.
| Compound Name | [2-[(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3-prop-2-enoyloxypropanoate;[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2-methylprop-2-enoate;[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] prop-2-enoate;[3-oxo-3-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propyl] 2-methylprop-2-enoate |
|---|---|
| PubChem CID | 160622338 |
| Molecular Formula | C79H98O36 |
| Molecular Weight | 1623.62 g/mol |
| Exact Mass | 1622.58 |
| IUPAC Name | [2-[(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate;(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3-prop-2-enoyloxypropanoate;[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2-methylprop-2-enoate;[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] prop-2-enoate;[3-oxo-3-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propyl] 2-methylprop-2-enoate |
| SMILES | C=C(C)C(=O)OCC(=O)OC1C(C)CC2CC1OC2=O.C=C(C)C(=O)OCC(=O)OC1CCC2CC1OC2=O.C=C(C)C(=O)OCCC(=O)OC1CCC2CC1OC2=O.C=CC(=O)OCC(=O)OC1C(C)CC2CC1OC2=O.C=CC(=O)OCC(=O)OC1CCC2CC1OC2=O.C=CC(=O)OCCC(=O)OC1CCC2CC1OC2=O |
| InChI | InChI=1S/2C14H18O6.3C13H16O6.C12H14O6/c1-7(2)13(16)18-6-11(15)20-12-8(3)4-9-5-10(12)19-14(9)17;1-8(2)13(16)18-6-5-12(15)19-10-4-3-9-7-11(10)20-14(9)17;1-7(2)12(15)17-6-11(14)18-9-4-3-8-5-10(9)19-13(8)16;1-3-10(14)17-6-11(15)19-12-7(2)4-8-5-9(12)18-13(8)16;1-2-11(14)17-6-5-12(15)18-9-4-3-8-7-10(9)19-13(8)16;1-2-10(13)16-6-11(14)17-8-4-3-7-5-9(8)18-12(7)15/h8-10,12H,1,4-6H2,2-3H3;9-11H,1,3-7H2,2H3;8-10H,1,3-6H2,2H3;3,7-9,12H,1,4-6H2,2H3;2,8-10H,1,3-7H2;2,7-9H,1,3-6H2 |
| InChIKey | RGWBTXTYJBRNLZ-UHFFFAOYSA-N |
| XLogP | 4.56 |
| TPSA | 473.40 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 115 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1623.62 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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