(1S,5R,7R,8S,9R)-7-Phenyl-8,9-dihydroxy-2,6-dioxabicyclo[3.3.1]nonane-3-one
PubChem CID: 9992276
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| Compound Synonyms | (1S,5R,7R,8S,9R)-8,9-Dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one, (1S,5R,7R,8S,9R)-7-Phenyl-8,9-dihydroxy-2,6-dioxabicyclo[3.3.1]nonane-3-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 325.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,5R,7R,8S,9R)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C13H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XIHDWURQMYWEBZ-ZMHPAJMFSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.93 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.668 |
| Compound Name | (1S,5R,7R,8S,9R)-7-Phenyl-8,9-dihydroxy-2,6-dioxabicyclo[3.3.1]nonane-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 250.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.496616666666666 |
| Inchi | InChI=1S/C13H14O5/c14-9-6-8-10(15)13(18-9)11(16)12(17-8)7-4-2-1-3-5-7/h1-5,8,10-13,15-16H,6H2/t8-,10-,11+,12-,13+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)C3=CC=CC=C3)O)OC1=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients