Dehydrojuvabione
PubChem CID: 85259
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| Compound Synonyms | Dehydrojuvabione, 16060-78-9, C09657, methyl (4R)-4-[(2R)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylate, Juvabione, dehydro-, (4R)-4-[(1R)-1,5-Dimethyl-3-oxo-4-hexenyl]-1-cyclohexene-1-carboxylic acid methyl ester, methyl (4R)-4-[(1R)-1,5-dimethyl-3-oxo-hex-4-enyl]cyclohexene-1-carboxylate, 1-Cyclohexene-1-carboxylic acid, 4-((1R)-1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester, (4R)-, 1-Cyclohexene-1-carboxylic acid, 4-[(1R)-1,5-dimethyl-3-oxo-4-hexenyl]-, methyl ester, (4R)-, (+)-.delta.4'-Dehydrojuvabione, AC1L393O, (4R)-4-((1R)-1,5-Dimethyl-3-oxo-4-hexenyl)-1-cyclohexene-1-carboxylate methyl ester, (4R)-4-((1R)-1,5-Dimethyl-3-oxo-4-hexenyl)-1-cyclohexene-1-carboxylic acid methyl ester, (4R)-4-[(1R)-1,5-Dimethyl-3-oxo-4-hexenyl]-1-cyclohexene-1-carboxylate methyl ester, methyl (4R)-4-((1R)-1,5-dimethyl-3-oxo-hex-4-enyl)cyclohexene-1-carboxylate, 1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester, [R-(R*,R*)]-, 4'-Dehydrojuvabione, (+)-delta4'-Dehydrojuvabione, CHEBI:4365, DTXSID8075097, 1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester, (R-(R*,R*))-, METHYL(4R)-4-[(2R)-6-METHYL-4-OXOHEPT-5-EN-2-YL]CYCLOHEXENE-1-CARBOXYLATE, Q27106351 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (4R)-4-[(2R)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C16H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DEMNMQDWPCIOLA-OLZOCXBDSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.463 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.654 |
| Compound Name | Dehydrojuvabione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 264.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3825629999999998 |
| Inchi | InChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,9,12-13H,5-6,8,10H2,1-4H3/t12-,13+/m1/s1 |
| Smiles | C[C@H](CC(=O)C=C(C)C)[C@@H]1CCC(=CC1)C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
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