methyl (4S,4aS,8aR)-3,4a-dimethyl-4-[(2R)-2-methylbutanoyl]oxy-2-oxo-4,7,8,8a-tetrahydrobenzo[f][1]benzofuran-5-carboxylate
PubChem CID: 162888526
Connections displayed (default: 10).
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (4S,4aS,8aR)-3,4a-dimethyl-4-[(2R)-2-methylbutanoyl]oxy-2-oxo-4,7,8,8a-tetrahydrobenzo[f][1]benzofuran-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LWGCQRKMFZQHHZ-BTEKAGDJSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.344 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.553 |
| Compound Name | methyl (4S,4aS,8aR)-3,4a-dimethyl-4-[(2R)-2-methylbutanoyl]oxy-2-oxo-4,7,8,8a-tetrahydrobenzo[f][1]benzofuran-5-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.825584600000001 |
| Inchi | InChI=1S/C21H26O6/c1-6-11(2)18(22)27-17-16-12(3)19(23)26-15(16)10-13-8-7-9-14(20(24)25-5)21(13,17)4/h9-11,13,17H,6-8H2,1-5H3/t11-,13-,17-,21+/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@@H]1C2=C(C(=O)OC2=C[C@@H]3[C@]1(C(=CCC3)C(=O)OC)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Lapathifolia (Plant) Rel Props:Source_db:cmaup_ingredients