Juvabione
PubChem CID: 442381
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| Compound Synonyms | JUVABIONE, (+)-Juvabione, 17904-27-7, methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate, (4R,1'R)-(+)-Juvabione, DTXSID30858798, C09693, methyl (4R)-4-[(1R)-1,5-dimethyl-3-oxo-hexyl]cyclohexene-1-carboxylate, NG8LD2D5B4, AC1L9CPT, Juvabionine, methyl (4R)-4-((1R)-1,5-dimethyl-3-oxo-hexyl)cyclohexene-1-carboxylate, methyl (4R)-4-((2R)-6-methyl-4-oxoheptan-2-yl)cyclohexene-1-carboxylate, Methyl (R-(R*,R*))-4-(1,5-dimethyl-3-oxohexyl)-1-cycloheane-1-carboxylate, 1-Cycloheane-1-carboxylic acid, 4-(1,5-dimethyl-3-oxohexyl)-, methyl ester, (R-(R*,R*))-, CPD-8837, SureCN2199849, CHEBI:6095, SCHEMBL2199849, DTXCID30809548, 1-Cyclohexene-1-carboxylic acid, 4-((1R)-1,5-dimethyl-3-oxohexyl)-, methyl ester, (4R)-, Q10861158, methyl(4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate, 1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxohexyl)-, methyl ester, (1R,4R)-(+)-, 1-CYCLOHEXENE-1-CARBOXYLIC ACID, 4-(1,5-DIMETHYL-3-OXOHEXYL)-, METHYL ESTER, (R-(R*,R*))- |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 355.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C16H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IIWNDLDEVPJIBT-OLZOCXBDSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.192 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.108 |
| Compound Name | Juvabione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 266.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2093621999999997 |
| Inchi | InChI=1S/C16H26O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13+/m1/s1 |
| Smiles | C[C@H](CC(=O)CC(C)C)[C@@H]1CCC(=CC1)C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Balsamea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all