8-(2,3-Dihydroxy-3-methylbutyl)-5,6,7-trimethoxychromen-2-one
PubChem CID: 101311688
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3426678 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(2,3-dihydroxy-3-methylbutyl)-5,6,7-trimethoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C17H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HJRKWDUNTXYKKL-UHFFFAOYSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.139 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.141 |
| Compound Name | 8-(2,3-Dihydroxy-3-methylbutyl)-5,6,7-trimethoxychromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6674405333333338 |
| Inchi | InChI=1S/C17H22O7/c1-17(2,20)11(18)8-10-13-9(6-7-12(19)24-13)14(21-3)16(23-5)15(10)22-4/h6-7,11,18,20H,8H2,1-5H3 |
| Smiles | CC(C)(C(CC1=C(C(=C(C2=C1OC(=O)C=C2)OC)OC)OC)O)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 - 2. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients