(1R,4S,7R,12R)-7-hydroxy-2,2,4,8-tetramethyl-3-oxatetracyclo[5.3.2.01,12.04,12]dodec-8-en-10-one
PubChem CID: 145971224
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| Compound Synonyms | CHEMBL4176428 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4S,7R,12R)-7-hydroxy-2,2,4,8-tetramethyl-3-oxatetracyclo[5.3.2.01,12.04,12]dodec-8-en-10-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTNAASVYBUGDKW-BYNSBNAKSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.9 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.56 |
| Compound Name | (1R,4S,7R,12R)-7-hydroxy-2,2,4,8-tetramethyl-3-oxatetracyclo[5.3.2.01,12.04,12]dodec-8-en-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5370963999999996 |
| Inchi | InChI=1S/C15H20O3/c1-9-7-10(16)13-8-15(13)12(4,18-11(13,2)3)5-6-14(9,15)17/h7,17H,5-6,8H2,1-4H3/t12-,13-,14+,15+/m0/s1 |
| Smiles | CC1=CC(=O)[C@]23C[C@]24[C@]1(CC[C@@]4(OC3(C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients