[(3aS,5R,5aS,7S,9aR)-1,5,8-trimethyl-2-oxo-4,5,5a,6,7,9a-hexahydro-3aH-benzo[e][1]benzofuran-7-yl] acetate
PubChem CID: 163037383
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aS,5R,5aS,7S,9aR)-1,5,8-trimethyl-2-oxo-4,5,5a,6,7,9a-hexahydro-3aH-benzo[e][1]benzofuran-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C17H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ARFAWNXJYKFWKI-MQQITINDSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -4.18 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.581 |
| Compound Name | [(3aS,5R,5aS,7S,9aR)-1,5,8-trimethyl-2-oxo-4,5,5a,6,7,9a-hexahydro-3aH-benzo[e][1]benzofuran-7-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7745258 |
| Inchi | InChI=1S/C17H22O4/c1-8-6-15-16(10(3)17(19)21-15)13-5-9(2)14(7-12(8)13)20-11(4)18/h5,8,12-15H,6-7H2,1-4H3/t8-,12+,13+,14+,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2C(=C(C(=O)O2)C)[C@@H]3[C@H]1C[C@@H](C(=C3)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Consolida Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helenium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Morinda Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients