methyl (2R,3'S,6'R)-1',1',3'-trimethyl-6'-(3-methylbutanoyloxy)spiro[3H-1-benzofuran-2,2'-cyclohexane]-5-carboxylate
PubChem CID: 162998713
Connections displayed (default: 10).
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (2R,3'S,6'R)-1',1',3'-trimethyl-6'-(3-methylbutanoyloxy)spiro[3H-1-benzofuran-2,2'-cyclohexane]-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C23H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWSVMEHTFOXRLY-FCORRRHLSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -5.851 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.52 |
| Compound Name | methyl (2R,3'S,6'R)-1',1',3'-trimethyl-6'-(3-methylbutanoyloxy)spiro[3H-1-benzofuran-2,2'-cyclohexane]-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.388096228571429 |
| Inchi | InChI=1S/C23H32O5/c1-14(2)11-20(24)27-19-10-7-15(3)23(22(19,4)5)13-17-12-16(21(25)26-6)8-9-18(17)28-23/h8-9,12,14-15,19H,7,10-11,13H2,1-6H3/t15-,19+,23+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](C([C@@]12CC3=C(O2)C=CC(=C3)C(=O)OC)(C)C)OC(=O)CC(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Salviiflora (Plant) Rel Props:Source_db:cmaup_ingredients