(4S,6S,9S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol
PubChem CID: 5318703
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,6S,9S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Is Pains | False |
| Molecular Formula | C10H15ClO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEJFNTAYIXQPJP-QTVATMICSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (4S,6S,9S)-5-chloro-9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.061 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 250.061 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 250.67 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0384035999999999 |
| Inchi | InChI=1S/C10H15ClO5/c1-14-5-2-4-6-9(16-5)15-3-10(6,13)8(11)7(4)12/h4-9,12-13H,2-3H2,1H3/t4?,5-,6?,7-,8?,9?,10+/m0/s1 |
| Smiles | CO[C@@H]1CC2[C@@H](C([C@@]3(C2C(O1)OC3)O)Cl)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients