2-acetyloxy-2-[(3S,4R)-3-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetic acid
PubChem CID: 5317551
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-acetyloxy-2-[(3S,4R)-3-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.2 |
| Molecular Formula | C11H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEWMGBJPZDGMSS-DLSRMIIKSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -1.847 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.067 |
| Compound Name | 2-acetyloxy-2-[(3S,4R)-3-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 242.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.3344073999999999 |
| Inchi | InChI=1S/C11H14O6/c1-5(12)17-9(10(13)14)7-3-2-6-4-16-11(15)8(6)7/h7,9,11,15H,2-4H2,1H3,(H,13,14)/t7-,9?,11+/m1/s1 |
| Smiles | CC(=O)OC([C@@H]1CCC2=C1[C@H](OC2)O)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients