7-[(2R)-2-hydroxy-3-methoxy-3-methylbutoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one
PubChem CID: 162657782
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4759469 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 7-[(2R)-2-hydroxy-3-methoxy-3-methylbutoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VPOMMEWKDHNULZ-QGZVFWFLSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.326 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.636 |
| Compound Name | 7-[(2R)-2-hydroxy-3-methoxy-3-methylbutoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2846317846153847 |
| Inchi | InChI=1S/C20H26O6/c1-12(2)15(21)10-14-16(25-11-17(22)20(3,4)24-5)8-6-13-7-9-18(23)26-19(13)14/h6-9,12,17,22H,10-11H2,1-5H3/t17-/m1/s1 |
| Smiles | CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC[C@H](C(C)(C)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients