Phomalactone
PubChem CID: 6475274
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| Compound Synonyms | Phomalactone, (+)-Phomalactone, (2S,3S)-3-hydroxy-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one, (2S,3S)-3-hydroxy-2-((E)-prop-1-enyl)-2,3-dihydropyran-6-one, CHEMBL450609, HY-N10269, AKOS030213212, CS-0371991, 2H-Pyran-2-one, 5,6-dihydro-5-hydroxy-6-(1E)-1-propenyl-, (5S,6S)- |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-3-hydroxy-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C8H10O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OKDRUMBNXIYUEO-VHJVCUAWSA-N |
| Fcsp3 | 0.375 |
| Logs | -1.004 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.144 |
| Compound Name | Phomalactone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 154.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 154.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.032223 |
| Inchi | InChI=1S/C8H10O3/c1-2-3-7-6(9)4-5-8(10)11-7/h2-7,9H,1H3/b3-2+/t6-,7-/m0/s1 |
| Smiles | C/C=C/[C@H]1[C@H](C=CC(=O)O1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhodiola Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all