(1S,4R,8S,12R)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,5,11-trione
PubChem CID: 21596484
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| Compound Synonyms | SCHEMBL8885745 |
|---|---|
| Topological Polar Surface Area | 73.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4R,8S,12R)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,5,11-trione |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BAQUTBLEBXGWDT-LFGUQSLTSA-N |
| Fcsp3 | 0.55 |
| Logs | -8.575 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.561 |
| Compound Name | (1S,4R,8S,12R)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,5,11-trione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.513024200000001 |
| Inchi | InChI=1S/C20H22O5/c1-11-13(5-4-12-7-9-24-10-12)19(2)8-6-14(21)20(3)17(19)16(15(11)22)25-18(20)23/h7,9-10,16-17H,4-6,8H2,1-3H3/t16-,17-,19-,20+/m1/s1 |
| Smiles | CC1=C([C@]2(CCC(=O)[C@]3([C@@H]2[C@@H](C1=O)OC3=O)C)C)CCC4=COC=C4 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Platanus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients