8-(3-Ethoxy-2-hydroxy-3-methylbutyl)-5,7-dimethoxy-2H-chromen-2-one
PubChem CID: 118737347
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 8-(3-Ethoxy-2-hydroxy-3-methylbutyl)-5,7-dimethoxy-2H-chromen-2-one, 70849-88-6, CHEMBL3426686, HY-N10812, DA-60589, CS-0636489, 8-(3-ethoxy-2-hydroxy-3-methylbutyl)-5,7-dimethoxycoumarin |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(3-ethoxy-2-hydroxy-3-methylbutyl)-5,7-dimethoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C18H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VLSPUKODWJUOMJ-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.685 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.29 |
| Compound Name | 8-(3-Ethoxy-2-hydroxy-3-methylbutyl)-5,7-dimethoxy-2H-chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1751141333333335 |
| Inchi | InChI=1S/C18H24O6/c1-6-23-18(2,3)15(19)9-12-14(22-5)10-13(21-4)11-7-8-16(20)24-17(11)12/h7-8,10,15,19H,6,9H2,1-5H3 |
| Smiles | CCOC(C)(C)C(CC1=C(C=C(C2=C1OC(=O)C=C2)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