[(1S,2R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-yl]methanol
PubChem CID: 10955627
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 325.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,2R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-yl]methanol |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBLZTLDYFAHJHH-UXOAXIEHSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.975 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.907 |
| Compound Name | [(1S,2R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-yl]methanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9592001999999997 |
| Inchi | InChI=1S/C15H26O2/c1-13(2)11-6-8-14(3)7-4-5-12(10-16)15(14,9-11)17-13/h11-12,16H,4-10H2,1-3H3/t11-,12-,14+,15+/m1/s1 |
| Smiles | C[C@@]12CCC[C@@H]([C@@]13C[C@@H](CC2)C(O3)(C)C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients