Volvalerenal C
PubChem CID: 46939892
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| Compound Synonyms | Volvalerenal C, CHEMBL1224788 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 55.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | YMAUHVYKJCCITR-HJNLJHLQSA-N |
| Fcsp3 | 0.7647058823529411 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Compound Name | Volvalerenal C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.167 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,2S,4R,6R,9E,11S)-9-formyl-4,12,12-trimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-en-2-yl] acetate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -2.834425 |
| Inchi | InChI=1S/C17H24O4/c1-10(19)20-13-8-17(4)14(21-17)6-5-11(9-18)7-12-15(13)16(12,2)3/h7,9,12-15H,5-6,8H2,1-4H3/b11-7+/t12-,13-,14+,15-,17+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@]2([C@H](O2)CC/C(=C\[C@H]3[C@@H]1C3(C)C)/C=O)C |
| Xlogp | 2.2 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C17H24O4 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients