(1S,4S,5R,6S,7R,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,9-triol
PubChem CID: 5320904
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 288.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,5R,6S,7R,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,9-triol |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C9H13ClO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRXIOTLCTXBESO-DSTLYXNISA-N |
| Fcsp3 | 1.0 |
| Logs | -1.431 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.016 |
| Compound Name | (1S,4S,5R,6S,7R,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6,9-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.045 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.045 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 236.65 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6835362 |
| Inchi | InChI=1S/C9H13ClO5/c10-7-6(12)3-1-4(11)15-8-5(3)9(7,13)2-14-8/h3-8,11-13H,1-2H2/t3-,4?,5-,6+,7-,8+,9-/m1/s1 |
| Smiles | C1[C@@H]2[C@@H]3[C@@H](OC[C@@]3([C@@H]([C@H]2O)Cl)O)OC1O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients