4-[2-[(1R,3S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one
PubChem CID: 162651580
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| Compound Synonyms | CHEMBL4749830 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[2-[(1R,3S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C21H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AQHGVDZGVWSKBZ-BJFWILHESA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -4.518 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.285 |
| Compound Name | 4-[2-[(1R,3S,3aS,7aS)-1-hydroxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8945822000000003 |
| Inchi | InChI=1S/C21H32O6/c1-6-14(22)16-17-19(2,3)9-7-10-20(17,4)21(24,27-16)11-8-13-12-15(25-5)26-18(13)23/h12,15-17,24H,6-11H2,1-5H3/t15?,16-,17+,20+,21-/m1/s1 |
| Smiles | CCC(=O)[C@@H]1[C@@H]2[C@](CCCC2(C)C)([C@](O1)(CCC3=CC(OC3=O)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients