8-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-7-methoxychromen-2-one
PubChem CID: 162999745
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| Topological Polar Surface Area | 57.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 8-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HCTXOGDELLQVKJ-NSHDSACASA-N |
| Fcsp3 | 0.4 |
| Logs | -4.599 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.041 |
| Compound Name | 8-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-7-methoxychromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 276.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9550855999999999 |
| Inchi | InChI=1S/C15H16O5/c1-15(2)11(20-15)8-18-14-10(17-3)6-4-9-5-7-12(16)19-13(9)14/h4-7,11H,8H2,1-3H3/t11-/m0/s1 |
| Smiles | CC1([C@@H](O1)COC2=C(C=CC3=C2OC(=O)C=C3)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daphne Gnidium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Dives (Plant) Rel Props:Source_db:cmaup_ingredients