(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl) 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
PubChem CID: 5318450
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl) 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C14H23NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WEZOTHIZHDZTOB-UHFFFAOYSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -1.278 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.231 |
| Compound Name | (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl) 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 301.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 301.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.3703017999999996 |
| Inchi | InChI=1S/C14H23NO6/c1-8(16)14(20,13(2,3)19)12(18)21-10-5-7-15-6-4-9(17)11(10)15/h5,8-9,11,16-17,19-20H,4,6-7H2,1-3H3 |
| Smiles | CC(C(C(=O)OC1=CCN2C1C(CC2)O)(C(C)(C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients