[(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate
PubChem CID: 102513184
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C16H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ASWJAMHXDPXJPL-IBRIGMFSSA-N |
| Fcsp3 | 0.5625 |
| Logs | -2.593 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.136 |
| Compound Name | [(2R,8S,8aR)-5-acetyl-3,8-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 276.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0671584 |
| Inchi | InChI=1S/C16H20O4/c1-8-6-14(19)16(10(3)17)13-5-9(2)15(7-12(8)13)20-11(4)18/h5,8,12,15H,6-7H2,1-4H3/t8-,12+,15+/m0/s1 |
| Smiles | C[C@H]1CC(=O)C(=C2[C@@H]1C[C@H](C(=C2)C)OC(=O)C)C(=O)C |
| Nring | 2.0 |
| 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