[(1S)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] 3-methylbutanoate
PubChem CID: 162909598
Connections displayed (default: 10).
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1S)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C19H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MORVZXUBAOHUJH-ZDUSSCGKSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -5.53 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.459 |
| Compound Name | [(1S)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.238304078260869 |
| Inchi | InChI=1S/C19H26O4/c1-12(2)9-18(20)22-13(3)15-10-14-7-8-19(4,5)23-16(14)11-17(15)21-6/h7-8,10-13H,9H2,1-6H3/t13-/m0/s1 |
| Smiles | C[C@@H](C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC)OC(=O)CC(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients