4-[2-[(1R,3S,3aS,7aS)-1-methoxy-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: 162667109
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| Compound Synonyms | CHEMBL4786468 |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[2-[(1R,3S,3aS,7aS)-1-methoxy-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-yl]ethyl]-2-methoxy-2H-furan-5-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Is Pains | False |
| Molecular Formula | C22H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HGKFGWPPAJKRST-RSKJECSZSA-N |
| Fcsp3 | 0.8181818181818182 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 4-[2-[(1R,3S,3aS,7aS)-1-methoxy-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 | 0.0 |
| Exact Mass | 394.236 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 394.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.255749600000001 |
| Inchi | InChI=1S/C22H34O6/c1-7-15(23)17-18-20(2,3)10-8-11-21(18,4)22(26-6,28-17)12-9-14-13-16(25-5)27-19(14)24/h13,16-18H,7-12H2,1-6H3/t16?,17-,18+,21+,22-/m1/s1 |
| Smiles | CCC(=O)[C@@H]1[C@@H]2[C@](CCCC2(C)C)([C@](O1)(CCC3=CC(OC3=O)OC)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients