(1R,4S,5R,7R)-4-hydroxy-4,10,12,12-tetramethyl-11-oxatricyclo[5.3.2.01,5]dodec-9-en-8-one
PubChem CID: 101888466
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| Compound Synonyms | CHEMBL3343487 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4S,5R,7R)-4-hydroxy-4,10,12,12-tetramethyl-11-oxatricyclo[5.3.2.01,5]dodec-9-en-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYGCKVNCVUZCRS-FDEJFUCISA-N |
| Fcsp3 | 0.8 |
| Logs | -4.722 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.017 |
| Compound Name | (1R,4S,5R,7R)-4-hydroxy-4,10,12,12-tetramethyl-11-oxatricyclo[5.3.2.01,5]dodec-9-en-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8960955999999993 |
| Inchi | InChI=1S/C15H22O3/c1-9-7-11(16)10-8-12-14(4,17)5-6-15(9,12)18-13(10,2)3/h7,10,12,17H,5-6,8H2,1-4H3/t10-,12+,14-,15-/m0/s1 |
| Smiles | CC1=CC(=O)[C@@H]2C[C@H]3[C@@]1(CC[C@]3(C)O)OC2(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients