(1R,2S,4E,7S,9R,11R)-2,7,9-trihydroxy-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-one
PubChem CID: 102380141
Connections displayed (default: 10).
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| Topological Polar Surface Area | 90.3 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,4E,7S,9R,11R)-2,7,9-trihydroxy-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C15H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSBCAWGUNPCQOK-QFKJDBPDSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.251 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.668 |
| Compound Name | (1R,2S,4E,7S,9R,11R)-2,7,9-trihydroxy-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8990823999999997 |
| Inchi | InChI=1S/C15H24O5/c1-13(2)6-5-10(17)14(3,19)7-9(16)8-15(4)12(20-15)11(13)18/h5-6,9,11-12,16,18-19H,7-8H2,1-4H3/b6-5+/t9-,11-,12-,14+,15-/m1/s1 |
| Smiles | C[C@@]12C[C@@H](C[C@](C(=O)/C=C/C([C@@H]([C@H]1O2)O)(C)C)(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anastatica Hierochuntica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Quercus Infectoria (Plant) Rel Props:Source_db:cmaup_ingredients