(3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one
PubChem CID: 5319335
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C11H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LXPGLWRCFAPCPH-RNSXUZJQSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -1.467 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.238 |
| Compound Name | (3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-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 | -1.102519 |
| Inchi | InChI=1S/C11H16O4/c1-10(2)7-5-9(14)15-11(7,6-12)4-3-8(10)13/h3-4,7-8,12-13H,5-6H2,1-2H3/t7-,8+,11-/m0/s1 |
| Smiles | CC1([C@@H]2CC(=O)O[C@@]2(C=C[C@H]1O)CO)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients