(3R,3aS,6R,6aS,10aS)-3,3a,4,5,6,6a,7,8-Octahydro-3,6,9-trimethyl-2H-naphtho[8a,1-b]furan-2-one
PubChem CID: 13918039
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| Compound Synonyms | 104196-16-9, (3R,3aS,6R,6aS,10aS)-3,3a,4,5,6,6a,7,8-Octahydro-3,6,9-trimethyl-2H-naphtho[8a,1-b]furan-2-one, (3R,3aS,6R,6aS,10aS)-3,3a,4,5,6,6a,7,8-Octahydro-3,6,9-trimethyl-2H-naphtho(8a,1-b)furan-2-one, SCHEMBL13771046, DTXSID701118388 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,3aS,6R,6aS,10aS)-3,6,9-trimethyl-3,3a,4,5,6,6a,7,8-octahydrobenzo[h][1]benzofuran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXDUGGRDNCRRHY-BIGJJFBESA-N |
| Fcsp3 | 0.8 |
| Logs | -4.568 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.95 |
| Compound Name | (3R,3aS,6R,6aS,10aS)-3,3a,4,5,6,6a,7,8-Octahydro-3,6,9-trimethyl-2H-naphtho[8a,1-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3089018 |
| Inchi | InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13-11(3)14(16)17-15(12,13)8-9/h8,10-13H,4-7H2,1-3H3/t10-,11-,12+,13+,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@@]23[C@H]1CCC(=C3)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients