Volvalerenal B
PubChem CID: 46939891
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | VOLVALERENAL B, CHEMBL1224787 |
|---|---|
| Topological Polar Surface Area | 46.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4R,6R,9E,11S)-12,12-dimethyl-5-oxatricyclo[9.1.0.04,6]dodec-9-ene-4,9-dicarbaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UOBZWMPWXPIGBV-MKGHMRODSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Volvalerenal B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3311963999999996 |
| Inchi | InChI=1S/C15H20O3/c1-14(2)11-5-6-15(9-17)13(18-15)4-3-10(8-16)7-12(11)14/h7-9,11-13H,3-6H2,1-2H3/b10-7+/t11-,12+,13-,15+/m1/s1 |
| Smiles | CC1([C@H]2[C@@H]1/C=C(\CC[C@@H]3[C@](O3)(CC2)C=O)/C=O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients