[(1S,5R,6R)-5-[[(1R,3aR,7R,7aS)-7-hydroxy-3a,7-dimethyl-3-oxo-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl]methyl]-7-methylidene-4-oxo-6-bicyclo[3.2.1]oct-2-enyl] acetate
PubChem CID: 162904392
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,5R,6R)-5-[[(1R,3aR,7R,7aS)-7-hydroxy-3a,7-dimethyl-3-oxo-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl]methyl]-7-methylidene-4-oxo-6-bicyclo[3.2.1]oct-2-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJXJQFQBGRICDT-WQYUKGOZSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -4.335 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.676 |
| Compound Name | [(1S,5R,6R)-5-[[(1R,3aR,7R,7aS)-7-hydroxy-3a,7-dimethyl-3-oxo-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl]methyl]-7-methylidene-4-oxo-6-bicyclo[3.2.1]oct-2-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9672520000000002 |
| Inchi | InChI=1S/C22H28O6/c1-12-14-6-7-16(24)22(10-14,18(12)27-13(2)23)11-15-17-20(3,19(25)28-15)8-5-9-21(17,4)26/h6-7,14-15,17-18,26H,1,5,8-11H2,2-4H3/t14-,15-,17-,18-,20-,21-,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C(=C)[C@H]2C[C@@]1(C(=O)C=C2)C[C@@H]3[C@@H]4[C@@](CCC[C@@]4(C)O)(C(=O)O3)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients