(4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one
PubChem CID: 5317525
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| Compound Synonyms | Gardendiol, CHEBI:229125, (4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C11H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BTTOWNPBHGPOLE-WCABBAIRSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -0.617 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.958 |
| Compound Name | (4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 212.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 212.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9924189999999998 |
| Inchi | InChI=1S/C11H16O4/c1-11(6-13)9-3-2-7(4-12)8(9)5-15-10(11)14/h2,8-9,12-13H,3-6H2,1H3/t8-,9+,11-/m1/s1 |
| Smiles | C[C@]1([C@H]2CC=C([C@H]2COC1=O)CO)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients