4-(10-Hydroxy-7-hydroperoxy-5,6E-dehydro-6,7-dihydrogeranyloxy)-5-methylcoumarin
PubChem CID: 163184480
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| Compound Synonyms | 4-[10-Hydroxy-7-hydroperoxy-5,6E-dehydro-6,7-dihydrogeranyloxy]-5-methylcoumarin, 4-(10-Hydroxy-7-hydroperoxy-5,6E-dehydro-6,7-dihydrogeranyloxy)-5-methylcoumarin, 4-((2Z,5E)-7-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,5-dienoxy)-5-methylchromen-2-one, 4-[(2Z,5E)-7-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,5-dienoxy]-5-methylchromen-2-one, 115531-90-3 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(2Z,5E)-7-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,5-dienoxy]-5-methylchromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WMJSNQVQXMQXJZ-QTJUQDGQSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.101 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.066 |
| Compound Name | 4-(10-Hydroxy-7-hydroperoxy-5,6E-dehydro-6,7-dihydrogeranyloxy)-5-methylcoumarin |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.8076325846153853 |
| Inchi | InChI=1S/C20H24O6/c1-14-6-4-8-16-19(14)17(12-18(22)25-16)24-11-9-15(13-21)7-5-10-20(2,3)26-23/h4-6,8-10,12,21,23H,7,11,13H2,1-3H3/b10-5+,15-9- |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C=C2OC/C=C(/C/C=C/C(C)(C)OO)\CO |
| Nring | 7.0 |
| 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