7-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one
PubChem CID: 162647554
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| Compound Synonyms | CHEMBL4745301 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 7-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C19H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ISHBGGLGAMJMDV-MRXNPFEDSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.218 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.265 |
| Compound Name | 7-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6607893333333337 |
| Inchi | InChI=1S/C19H22O5/c1-11(2)15(20)9-14-17(23-10-16(21)12(3)4)7-5-13-6-8-18(22)24-19(13)14/h5-8,11,16,21H,3,9-10H2,1-2,4H3/t16-/m1/s1 |
| Smiles | CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC[C@H](C(=C)C)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