8-[(2S)-3-ethoxy-2-hydroxy-3-methylbutyl]-5,6,7-trimethoxychromen-2-one
PubChem CID: 101914291
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3426673 |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 8-[(2S)-3-ethoxy-2-hydroxy-3-methylbutyl]-5,6,7-trimethoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C19H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AUSFLTJSLYQHGL-ZDUSSCGKSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.187 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.242 |
| Compound Name | 8-[(2S)-3-ethoxy-2-hydroxy-3-methylbutyl]-5,6,7-trimethoxychromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.252657384615385 |
| Inchi | InChI=1S/C19H26O7/c1-7-25-19(2,3)13(20)10-12-15-11(8-9-14(21)26-15)16(22-4)18(24-6)17(12)23-5/h8-9,13,20H,7,10H2,1-6H3/t13-/m0/s1 |
| Smiles | CCOC(C)(C)[C@H](CC1=C(C(=C(C2=C1OC(=O)C=C2)OC)OC)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Alata (Plant) Rel Props:Source_db:cmaup_ingredients