7-[(2E,6S)-6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy]chromen-2-one
PubChem CID: 156900197
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| Compound Synonyms | CHEMBL4797160 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 7-[(2E,6S)-6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C19H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GFNDGCJFPVJMQB-SHRNQRGKSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.744 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.227 |
| Compound Name | 7-[(2E,6S)-6-hydroperoxy-3,7-dimethylocta-2,7-dienoxy]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 | 1.0 |
| Esol | -3.3129893333333333 |
| Inchi | InChI=1S/C19H22O5/c1-13(2)17(24-21)8-4-14(3)10-11-22-16-7-5-15-6-9-19(20)23-18(15)12-16/h5-7,9-10,12,17,21H,1,4,8,11H2,2-3H3/b14-10+/t17-/m0/s1 |
| Smiles | CC(=C)[C@H](CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)OO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients