Volvalerenal E
PubChem CID: 46938445
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| Compound Synonyms | Volvalerenal E, 1247014-33-0, CHEMBL1224795, E88961, [(1R,4Z,8E,10R)-8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl]methyl acetate |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,4Z,8E,10R)-8-formyl-11,11-dimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl]methyl acetate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Is Pains | False |
| Molecular Formula | C17H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VGOHBZXHAWVRBT-SULDDGIRSA-N |
| Fcsp3 | 0.6470588235294118 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Volvalerenal E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.173 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 276.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.0094312 |
| Inchi | InChI=1S/C17H24O3/c1-12(19)20-11-13-5-4-6-14(10-18)9-16-15(8-7-13)17(16,2)3/h5,9-10,15-16H,4,6-8,11H2,1-3H3/b13-5-,14-9+/t15-,16-/m1/s1 |
| Smiles | CC(=O)OC/C/1=C\CC/C(=C\[C@@H]2[C@H](C2(C)C)CC1)/C=O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients