4-[(2E,4R,5E)-7-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,5-dienoxy]-5-methylchromen-2-one
PubChem CID: 163188429
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(2E,4R,5E)-7-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,5-dienoxy]-5-methylchromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VQIKMKPDMSGMTM-ZKYMSZQWSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.637 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.301 |
| Compound Name | 4-[(2E,4R,5E)-7-hydroperoxy-4-hydroxy-3,7-dimethylocta-2,5-dienoxy]-5-methylchromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.9618325846153852 |
| Inchi | InChI=1S/C20H24O6/c1-13(15(21)8-10-20(3,4)26-23)9-11-24-17-12-18(22)25-16-7-5-6-14(2)19(16)17/h5-10,12,15,21,23H,11H2,1-4H3/b10-8+,13-9+/t15-/m1/s1 |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C=C2OC/C=C(\C)/[C@@H](/C=C/C(C)(C)OO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Hispida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lonicera Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients