4-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one
PubChem CID: 163186576
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 | 565.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYTCEJNETYVSPC-TYWAAFNRSA-N |
| Fcsp3 | 0.35 |
| Logs | -2.761 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.484 |
| Compound Name | 4-[(2Z,6S)-6-hydroperoxy-3-(hydroxymethyl)-7-methylocta-2,7-dienoxy]-5-methylchromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| 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 | 1.0 |
| Esol | -3.113332584615385 |
| Inchi | InChI=1S/C20H24O6/c1-13(2)16(26-23)8-7-15(12-21)9-10-24-18-11-19(22)25-17-6-4-5-14(3)20(17)18/h4-6,9,11,16,21,23H,1,7-8,10,12H2,2-3H3/b15-9-/t16-/m0/s1 |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C=C2OC/C=C(/CC[C@@H](C(=C)C)OO)\CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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