Valerenate
PubChem CID: 51548329
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| Compound Synonyms | valerenate, CHEBI:68626, Q27137055, (2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylate, (2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C15H21O2- |
| Prediction Swissadme | 1.0 |
| Inchi Key | FEBNTWHYQKGEIQ-SUKRRCERSA-M |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.202 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.997 |
| Compound Name | Valerenate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 233.154 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 233.154 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 233.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1786522 |
| Inchi | InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/p-1/b11-8+/t9-,12+,13-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)[O-] |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients