Methyl dihydrojasmonate, trans-(-)-
PubChem CID: 1738124
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| Compound Synonyms | 2630-39-9, trans-(-)-Hedione, Dihydrojasmonic acid methyl ester, Methyl (1R-trans)-3-oxo-2-pentylcyclopentaneacetate, (-)-Methyl dihydrojasmonate, Methyl trans-dihydrojasmonate, (1R,2R)-Methyl dihydrojasmonate, Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, (1R,2R)-, XM1C2C5MMN, HEDIONE HC, methyl 2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetate, EINECS 220-112-5, Methyl dihydrojasmonate, (-)-trans-, Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, (-)-, DTXSID80883873, Methyl 3-oxo-2-pentylcyclopentaneacetate, METHYL DIHYDROJASMONATE (NATURAL), (-)-TRANS-METHYL DIHYDROJASMONATE, FEMA NO. 3408, (-)-TRANS-, METHYL DIHYDROJASMONATE, TRANS-(-)-, Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, (1R-trans)-, (-) Methyl Dihydrojasmonate, METHYL DIHYDROJASMONATE (-)-(1R,2R)-FORM, METHYL DIHYDROJASMONATE (-)-(1R,2R)-FORM [MI], methyl hydrojasmonate, Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, (1theta-trans)-, UNII-XM1C2C5MMN, methyl 2-((1R,2R)-3-oxo-2-pentylcyclopentyl)acetate, 2-[3-Oxo-2-(pentan-1-yl)cyclopentyl]acetic Acid Methyl Ester, Hedione, Kharismal, MDJ, Methyl (2-Pentyl-3-oxocyclopentyl)acetate, Methyl Dihydrojasmonate (cis- and trans- mixture), Methyl (Z)-dihydrojasmonate, Methyldihydro jasmonate (cis), SCHEMBL2120759, CHEBI:89741, FEMA 3408, trans-(-)-methyl dihydrojasmonate, DTXCID901023355, MFCD00151188, AKOS015903466, DB-230637, NS00083607, Q27889465 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Jasmonic acids |
| Deep Smiles | CCCCC[C@@H][C@H]CCC5=O))))CC=O)OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient [DFC] Methyl dihydrojasmonate is an ester and a diffusive aroma compound, with the smell vaguely similar to jasmine. In racemic mixtures the odor is floral and citrus while epimerized mixtures exhibit a dense fatty floral odour with odor recognition thresholds of 15 part per billion. [Wikipedia]. Methyl dihydrojasmonate is found in tea. |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Lineolic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 248.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl 2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H22O3 |
| Scaffold Graph Node Bond Level | O=C1CCCC1 |
| Inchi Key | KVWWIYGFBYDJQC-GHMZBOCLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| State | Liquid |
| Synonyms | (-)-Methyl dihydrojasmonate, (1R,2R)-Methyl dihydrojasmonate, Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester, Dihydrojasmonic acid methyl ester, FEMA 3408, Hedione, Kharismal, Methyl (1R-trans)-3-oxo-2-pentylcyclopentaneacetate, Methyl (2-pentyl-3-oxocyclopentyl)acetate, Methyl (3-oxo-2-pentylcyclopentyl)acetate, Methyl 3-oxo-2-pentylcyclopentaneacetate, Methyl dihydrojasmonate, Methyl hydrojasmonate, Methyl trans-dihydrojasmonate, trans-(-)-Hedione, methyl dihydrojasmonate, methyl-dihydrojasmonate |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, COC(C)=O |
| Compound Name | Methyl dihydrojasmonate, trans-(-)- |
| Exact Mass | 226.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 226.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3/t10-,11-/m1/s1 |
| Smiles | CCCCC[C@@H]1[C@H](CCC1=O)CC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Octadecanoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698455 - 3. Outgoing r'ship
FOUND_INto/from Jasminum Grandiflorum (Plant) Rel Props:Reference:ISBN:9788172361150 - 4. Outgoing r'ship
FOUND_INto/from Jasminum Odoratissimum (Plant) Rel Props:Reference:ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Jasminum Officinale (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042084 - 6. Outgoing r'ship
FOUND_INto/from Ribes Rubrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1547226