Acetylphomalactone, (-)-
PubChem CID: 162368382
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| Compound Synonyms | Acetylphomalactone, (-)-, VT332H9R9M, UNII-VT332H9R9M, Acetic acid (2R,3R)-6-oxo-2-((E)-propenyl)-3,6-dihydro-2H-pyran-3-yl ester, 69575-67-3, 2H-Pyran-2-one, 5-(acetyloxy)-5,6-dihydro-6-(1-propenyl)-, (5R-(5alpha,6alpha(E)))-, 2H-PYRAN-2-ONE, 5-(ACETYLOXY)-5,6-DIHYDRO-6-(1-PROPENYL)-, (5R-(5.ALPHA.,6.ALPHA.(E)))- |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C10H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SXCIHQFSGVEIHK-HUGTUPKYSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.411 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.704 |
| Compound Name | Acetylphomalactone, (-)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 196.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.5199524 |
| Inchi | InChI=1S/C10H12O4/c1-3-4-8-9(13-7(2)11)5-6-10(12)14-8/h3-6,8-9H,1-2H3/b4-3+/t8-,9-/m1/s1 |
| Smiles | C/C=C/[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Solida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daniellia Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Picea Sitchensis (Plant) Rel Props:Source_db:cmaup_ingredients