(4aS,7aR)-4,4,7a-trimethyl-4a,5-dihydro-3H-furo[3,4-b]pyran-2,7-dione
PubChem CID: 162852184
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 307.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,7aR)-4,4,7a-trimethyl-4a,5-dihydro-3H-furo[3,4-b]pyran-2,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C10H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMZOWXXWRCOMBJ-LHLIQPBNSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.397 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.301 |
| Compound Name | (4aS,7aR)-4,4,7a-trimethyl-4a,5-dihydro-3H-furo[3,4-b]pyran-2,7-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 198.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8186515999999997 |
| Inchi | InChI=1S/C10H14O4/c1-9(2)4-7(11)14-10(3)6(9)5-13-8(10)12/h6H,4-5H2,1-3H3/t6-,10-/m1/s1 |
| Smiles | C[C@@]12[C@H](COC1=O)C(CC(=O)O2)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients