Volvalerenal D
PubChem CID: 46938444
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| Compound Synonyms | Volvalerenal D, CHEMBL1224789 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2E,6E,8R,10R)-8-hydroxy-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HWYGETKWTYJBKT-PCZJBJSPSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Volvalerenal D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.5562018 |
| Inchi | InChI=1S/C15H22O2/c1-10-5-4-6-11(9-16)7-12-13(8-14(10)17)15(12,2)3/h5,7,9,12-14,17H,4,6,8H2,1-3H3/b10-5+,11-7+/t12-,13+,14+/m0/s1 |
| Smiles | C/C/1=C\CC/C(=C\[C@H]2[C@H](C2(C)C)C[C@H]1O)/C=O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients