(1S,4R,8S,9R,10S,12S)-9-[2-(furan-3-yl)ethyl]-4-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-3-one
PubChem CID: 162988603
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4R,8S,9R,10S,12S)-9-[2-(furan-3-yl)ethyl]-4-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ITUNAVLVDLFSRU-VPFGTQIVSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.521 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.212 |
| Compound Name | (1S,4R,8S,9R,10S,12S)-9-[2-(furan-3-yl)ethyl]-4-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.408895466666667 |
| Inchi | InChI=1S/C20H26O4/c1-13-11-16-19(3)15(5-4-8-20(19,22)17(21)24-16)18(13,2)9-6-14-7-10-23-12-14/h4,7-8,10,12-13,15-16,22H,5-6,9,11H2,1-3H3/t13-,15-,16-,18+,19-,20-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@@]3([C@H]([C@]1(C)CCC4=COC=C4)CC=C[C@@]3(C(=O)O2)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Microgynum (Plant) Rel Props:Source_db:cmaup_ingredients