(1R,4S,5R,8R,9S,10R,12S)-9-[2-(furan-3-yl)ethyl]-5,9-dihydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,11-dione
PubChem CID: 162870749
Connections displayed (default: 10).
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| Topological Polar Surface Area | 97.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4S,5R,8R,9S,10R,12S)-9-[2-(furan-3-yl)ethyl]-5,9-dihydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OECLENDLQGNWET-KPSYTXEYSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.003 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.734 |
| Compound Name | (1R,4S,5R,8R,9S,10R,12S)-9-[2-(furan-3-yl)ethyl]-5,9-dihydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,11-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.121224092307693 |
| Inchi | InChI=1S/C20H26O6/c1-11-14(22)15-16-18(2,7-5-13(21)19(16,3)17(23)26-15)20(11,24)8-4-12-6-9-25-10-12/h6,9-11,13,15-16,21,24H,4-5,7-8H2,1-3H3/t11-,13+,15-,16-,18+,19+,20-/m0/s1 |
| Smiles | C[C@H]1C(=O)[C@H]2[C@H]3[C@]([C@@]1(CCC4=COC=C4)O)(CC[C@H]([C@]3(C(=O)O2)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Platanus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients