(1R,3S,6R,8S,11S)-11-hydroxy-6-methyl-3-propan-2-yl-2,12-dioxatricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid
PubChem CID: 101607239
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3S,6R,8S,11S)-11-hydroxy-6-methyl-3-propan-2-yl-2,12-dioxatricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | USJPIXZLBJXWSX-JVSQWTDWSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.126 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.388 |
| Compound Name | (1R,3S,6R,8S,11S)-11-hydroxy-6-methyl-3-propan-2-yl-2,12-dioxatricyclo[6.3.1.01,6]dodec-9-ene-9-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9390335999999997 |
| Inchi | InChI=1S/C15H22O5/c1-8(2)10-4-5-14(3)7-11-9(13(17)18)6-12(16)15(14,19-10)20-11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/t10-,11-,12-,14+,15-/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@]2(C[C@H]3C(=C[C@@H]([C@]2(O1)O3)O)C(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients