(1R,4S,7R,11S,12R)-12-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodec-8-en-10-one
PubChem CID: 71726173
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2386313 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4S,7R,11S,12R)-12-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodec-8-en-10-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSKZHEJLXTXTRN-FRCJOOGCSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1R,4S,7R,11S,12R)-12-hydroxy-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodec-8-en-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1480956 |
| Inchi | InChI=1S/C15H22O3/c1-8-5-6-12-14(3,4)18-13-9(2)11(16)7-10(8)15(12,13)17/h7-9,12-13,17H,5-6H2,1-4H3/t8-,9-,12-,13-,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@]3(C1=CC(=O)[C@H]([C@H]3OC2(C)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients