3-[(2R,3S)-3-Ethyloxiran-2-yl]-1H-2-benzopyran-1-one
PubChem CID: 21580105
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| Compound Synonyms | 653597-74-1, (+)-(S,R)-epoxyartemidin, CHEMBL464936, VNEONZFLGNRQJT-CMPLNLGQSA-, 3-[(2R,3S)-3-Ethyloxiran-2-yl]-1H-2-benzopyran-1-one, DTXSID40616068, InChI=1/C13H12O3/c1-2-10-12(15-10)11-7-8-5-3-4-6-9(8)13(14)16-11/h3-7,10,12H,2H2,1H3/t10-,12+/m0/s1 |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[(2R,3S)-3-ethyloxiran-2-yl]isochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C13H12O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VNEONZFLGNRQJT-CMPLNLGQSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -4.046 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.045 |
| Compound Name | 3-[(2R,3S)-3-Ethyloxiran-2-yl]-1H-2-benzopyran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 216.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 216.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2545631999999993 |
| Inchi | InChI=1S/C13H12O3/c1-2-10-12(15-10)11-7-8-5-3-4-6-9(8)13(14)16-11/h3-7,10,12H,2H2,1H3/t10-,12+/m0/s1 |
| Smiles | CC[C@H]1[C@@H](O1)C2=CC3=CC=CC=C3C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all