1-[(2R,3R)-3,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
PubChem CID: 162920432
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(2R,3R)-3,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C13H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KISFKKYLFKRYME-CHWSQXEVSA-N |
| Fcsp3 | 0.3076923076923077 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 1-[(2R,3R)-3,6-dihydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.089 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 234.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 234.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6815326705882354 |
| Inchi | InChI=1S/C13H14O4/c1-6(2)13-12(16)9-4-8(7(3)14)10(15)5-11(9)17-13/h4-5,12-13,15-16H,1H2,2-3H3/t12-,13-/m1/s1 |
| Smiles | CC(=C)[C@@H]1[C@@H](C2=CC(=C(C=C2O1)O)C(=O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alstonia Mairei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Iris Potaninii (Plant) Rel Props:Source_db:cmaup_ingredients