methyl (2S,6S,7R)-2,6-dimethyl-14-oxo-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-1(10),11,15-triene-6-carboxylate
PubChem CID: 21603993
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (2S,6S,7R)-2,6-dimethyl-14-oxo-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-1(10),11,15-triene-6-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C21H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YQGOQPXRMYAFGM-UIFIKXQLSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -2.041 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.014 |
| Compound Name | methyl (2S,6S,7R)-2,6-dimethyl-14-oxo-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-1(10),11,15-triene-6-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.966797 |
| Inchi | InChI=1S/C21H26O4/c1-20-9-4-10-21(2,19(23)24-3)17(20)8-6-13-11-16-14(5-7-15(13)20)12-18(22)25-16/h11-12,17H,4-10H2,1-3H3/t17-,20-,21+/m1/s1 |
| Smiles | C[C@]12CCC[C@]([C@@H]1CCC3=C2CCC4=CC(=O)OC4=C3)(C)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients