Isosorbide 2-acetate
PubChem CID: 10856233
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| Compound Synonyms | Isosorbide-2-acetate, 13042-39-2, 1,4:3,6-Dianhydro-D-glucitol 2-acetate, 1,4:3,6-Dianhydro-2-O-acetyl-D-glucitol, Isosorbide 2-Acetate, 1,4:3,6-Dianhydro-D-glucitol2-acetate, [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate, (3S,3aR,6R,6aR)-6-hydroxyhexahydrofuro[3,2-b]furan-3-yl acetate, D-Glucitol, 1,4:3,6-dianhydro-, 2-acetate, Glucitol, 1,4:3,6-dianhydro-, 2-acetate (7CI), Glucitol, 1,4:3,6-dianhydro-, 2-acetate, D- (8CI), Furo[3,2-b]furan, D-glucitol deriv., 1,4:3,6-Dianhydro-D-glucitol 2-acetate, Isosorbide 2-acetate, SCHEMBL1118539, MFCD09264290, AKOS006331619, MD09909, BS-26471, CS-0077635, NS00052283 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 217.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C8H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASUQMWUAFHPXOG-ULAWRXDQSA-N |
| Fcsp3 | 0.875 |
| Logs | -0.842 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.103 |
| Compound Name | Isosorbide 2-acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 188.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 188.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.3833097999999998 |
| Inchi | InChI=1S/C8H12O5/c1-4(9)13-6-3-12-7-5(10)2-11-8(6)7/h5-8,10H,2-3H2,1H3/t5-,6+,7-,8-/m1/s1 |
| Smiles | CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients