Orientalol E
PubChem CID: 637282
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| Compound Synonyms | Orientalol E, (1R,2R,5S,6R,7S,8R)-1,5-Dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2R,5S,6R,7S,8R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-5,7-diol |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNTOHIOAISZSEJ-PEZGRIKUSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.027 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.425 |
| Compound Name | Orientalol E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.459894 |
| Inchi | InChI=1S/C15H26O3/c1-9(2)15-8-7-14(4,18-15)10-5-6-13(3,17)11(10)12(15)16/h9-12,16-17H,5-8H2,1-4H3/t10-,11-,12+,13+,14-,15-/m1/s1 |
| Smiles | CC(C)[C@@]12CC[C@@](O1)([C@@H]3CC[C@]([C@H]3[C@@H]2O)(C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients