8-[(1R,2S)-1-ethoxy-2-hydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
PubChem CID: 92154814
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| Compound Synonyms | CHEMBL3426667 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 8-[(1R,2S)-1-ethoxy-2-hydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C17H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GDLSTIJVZWVVPB-DOTOQJQBSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.017 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.292 |
| Compound Name | 8-[(1R,2S)-1-ethoxy-2-hydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 304.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.209084036363637 |
| Inchi | InChI=1S/C17H20O5/c1-5-21-17(15(19)10(2)3)14-12(20-4)8-6-11-7-9-13(18)22-16(11)14/h6-9,15,17,19H,2,5H2,1,3-4H3/t15-,17+/m0/s1 |
| Smiles | CCO[C@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)[C@H](C(=C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Alata (Plant) Rel Props:Source_db:cmaup_ingredients