Volvalerenal A
PubChem CID: 46939890
Connections displayed (default: 10).
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| Compound Synonyms | VOLVALERENAL A, CHEMBL1224786 |
|---|---|
| Topological Polar Surface Area | 55.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,4S,6R,9E,11S)-9-formyl-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-4-yl]methyl acetate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C17H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UFFUHXLOFAGFNB-KBBMYKIPSA-N |
| Fcsp3 | 0.7647058823529411 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Volvalerenal A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 292.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.718025 |
| Inchi | InChI=1S/C17H24O4/c1-11(19)20-10-17-7-6-13-14(16(13,2)3)8-12(9-18)4-5-15(17)21-17/h8-9,13-15H,4-7,10H2,1-3H3/b12-8+/t13-,14+,15-,17+/m1/s1 |
| Smiles | CC(=O)OC[C@@]12CC[C@@H]3[C@@H](C3(C)C)/C=C(\CC[C@H]1O2)/C=O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients