3,4-Dihydroxydihydgaroaroiuran
PubChem CID: 5316758
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| Compound Synonyms | 3,4-Dihydroxydihydgaroaroiuran, CHEBI:228999, (2S,3S,9S)-2,6,10,10-tetramethyltricyclo[7.2.1.01,6]dodecane-2,3-diol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3S,9S)-2,6,10,10-tetramethyltricyclo[7.2.1.01,6]dodecane-2,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C16H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQQWRHPPLMCGOK-POIRJBCUSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.012 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.311 |
| Compound Name | 3,4-Dihydroxydihydgaroaroiuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 252.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4334675999999997 |
| Inchi | InChI=1S/C16H28O2/c1-13(2)10-16-9-11(13)5-7-14(16,3)8-6-12(17)15(16,4)18/h11-12,17-18H,5-10H2,1-4H3/t11-,12-,14?,15+,16?/m0/s1 |
| Smiles | C[C@]1([C@H](CCC2(C13C[C@H](CC2)C(C3)(C)C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients