1-[(1S,3R,3aS,7aS)-3-[2-(furan-3-yl)ethyl]-3-methoxy-3a,7,7-trimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl]propan-1-one
PubChem CID: 162649244
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| Compound Synonyms | CHEMBL4747991 |
|---|---|
| Topological Polar Surface Area | 48.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[(1S,3R,3aS,7aS)-3-[2-(furan-3-yl)ethyl]-3-methoxy-3a,7,7-trimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl]propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C21H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LJWWLZLACORTEW-YXYSEUPNSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -3.643 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.81 |
| Compound Name | 1-[(1S,3R,3aS,7aS)-3-[2-(furan-3-yl)ethyl]-3-methoxy-3a,7,7-trimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl]propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.669494599999999 |
| Inchi | InChI=1S/C21H32O4/c1-6-16(22)17-18-19(2,3)10-7-11-20(18,4)21(23-5,25-17)12-8-15-9-13-24-14-15/h9,13-14,17-18H,6-8,10-12H2,1-5H3/t17-,18+,20+,21-/m1/s1 |
| Smiles | CCC(=O)[C@@H]1[C@@H]2[C@](CCCC2(C)C)([C@](O1)(CCC3=COC=C3)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients