1-[(2R,3S)-5-hydroxy-3-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-yl]ethanone
PubChem CID: 162890298
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(2R,3S)-5-hydroxy-3-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-yl]ethanone |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C14H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AQYMPYYJWAIFLS-KGLIPLIRSA-N |
| Fcsp3 | 0.3571428571428571 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 1-[(2R,3S)-5-hydroxy-3-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-6-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.105 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 248.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 248.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0218902666666665 |
| Inchi | InChI=1S/C14H16O4/c1-7(2)13-14(17-4)10-5-11(16)9(8(3)15)6-12(10)18-13/h5-6,13-14,16H,1H2,2-4H3/t13-,14+/m1/s1 |
| Smiles | CC(=C)[C@@H]1[C@H](C2=CC(=C(C=C2O1)C(=O)C)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Altaicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cassia Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients