(3S)-3,3aalpha,4,4a,7aalpha,8,9,9aalpha-Octahydro-4alpha-acetoxy-3beta,4abeta,8alpha-trimethylazuleno[6,5-b]furan-2,5-dione
PubChem CID: 51694260
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| Compound Synonyms | (3S)-3,3aalpha,4,4a,7aalpha,8,9,9aalpha-Octahydro-4alpha-acetoxy-3beta,4abeta,8alpha-trimethylazuleno[6,5-b]furan-2,5-dione |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NEIIKBWBBCJSQU-BTIVGGMCSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -3.223 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.379 |
| Compound Name | (3S)-3,3aalpha,4,4a,7aalpha,8,9,9aalpha-Octahydro-4alpha-acetoxy-3beta,4abeta,8alpha-trimethylazuleno[6,5-b]furan-2,5-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3004196 |
| Inchi | InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9-,11+,12-,14-,15+,17+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H]([C@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnica Montana (Plant) Rel Props:Source_db:cmaup_ingredients