7-[(2R)-2,3-dihydroxy-3-methylbutoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one
PubChem CID: 162646871
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| Compound Synonyms | CHEMBL4741284 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 7-[(2R)-2,3-dihydroxy-3-methylbutoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DMSHDRKZHASQRO-MRXNPFEDSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -2.82 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.157 |
| Compound Name | 7-[(2R)-2,3-dihydroxy-3-methylbutoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9411490000000002 |
| Inchi | InChI=1S/C19H24O6/c1-11(2)14(20)9-13-15(24-10-16(21)19(3,4)23)7-5-12-6-8-17(22)25-18(12)13/h5-8,11,16,21,23H,9-10H2,1-4H3/t16-/m1/s1 |
| Smiles | CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC[C@H](C(C)(C)O)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