(+)-Epoxysuberosin
PubChem CID: 11184527
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| Compound Synonyms | (+)-Epoxysuberosin, 80368-68-9, 6-[[(2R)-3,3-Dimethyloxiran-2-yl]methyl]-7-methoxychromen-2-one, 6-[[(2R)-3,3-dimethyl-2-oxiranyl]methyl]-7-methoxy-2H-1-benzopyran-2-one, Epoxysuberosin, (+)-, HY-138088, CS-0144698, (R)-6-((3,3-Dimethyloxiran-2-yl)methyl)-7-methoxy-2H-chromen-2-one |
|---|---|
| Topological Polar Surface Area | 48.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JZRVCRZHZQXYDH-CYBMUJFWSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.922 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.753 |
| Compound Name | (+)-Epoxysuberosin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.124065484210526 |
| Inchi | InChI=1S/C15H16O4/c1-15(2)13(19-15)7-10-6-9-4-5-14(16)18-12(9)8-11(10)17-3/h4-6,8,13H,7H2,1-3H3/t13-/m1/s1 |
| Smiles | CC1([C@H](O1)CC2=C(C=C3C(=C2)C=CC(=O)O3)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Daphne Gnidium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Dives (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Uncaria Perrottetii (Plant) Rel Props:Source_db:cmaup_ingredients