(1S,2S,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid
PubChem CID: 11118558
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FBCQEKXQPBVBAL-FIXIBIHLSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.367 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.242 |
| Compound Name | (1S,2S,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecane-2-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7704451999999993 |
| Inchi | InChI=1S/C15H24O3/c1-13(2)10-6-8-14(3)7-4-5-11(12(16)17)15(14,9-10)18-13/h10-11H,4-9H2,1-3H3,(H,16,17)/t10-,11-,14+,15+/m1/s1 |
| Smiles | C[C@@]12CCC[C@@H]([C@@]13C[C@@H](CC2)C(O3)(C)C)C(=O)O |
| 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