(1R,2R,3S,6R,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2,3-diol
PubChem CID: 11780067
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,3S,6R,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDZQKRSRABUOAX-OBRUSBNWSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.422 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.506 |
| Compound Name | (1R,2R,3S,6R,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2,3-diol |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3935939999999998 |
| Inchi | InChI=1S/C15H26O3/c1-12(2)10-5-7-13(3)8-6-11(16)14(4,17)15(13,9-10)18-12/h10-11,16-17H,5-9H2,1-4H3/t10-,11+,13-,14-,15-/m1/s1 |
| Smiles | C[C@]12CC[C@@H]3C[C@@]1([C@]([C@H](CC2)O)(C)O)OC3(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients