(1R,4R,6S)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one
PubChem CID: 5318822
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| Topological Polar Surface Area | 29.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4R,6S)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C14H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UETZJEZFLKASPR-ZUXODWKASA-N |
| Fcsp3 | 0.9285714285714286 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1R,4R,6S)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.162 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 222.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6737336 |
| Inchi | InChI=1S/C14H22O2/c1-13(2)8-9-10(13)6-7-14(3)12(16-14)5-4-11(9)15/h9-10,12H,4-8H2,1-3H3/t9?,10-,12+,14-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3C(CC3(C)C)C(=O)CC[C@@H]1O2 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients