1-[(1S,3R,3aS,7aS)-3-[2-(furan-3-yl)ethyl]-3-hydroxy-3a,7,7-trimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl]propan-1-one
PubChem CID: 15765315
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| Compound Synonyms | CHEMBL4744779 |
|---|---|
| Topological Polar Surface Area | 59.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| 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-hydroxy-3a,7,7-trimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl]propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HYQRWBLNVVMQFF-LCLWPZTBSA-N |
| Fcsp3 | 0.75 |
| Logs | -5.307 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.773 |
| Compound Name | 1-[(1S,3R,3aS,7aS)-3-[2-(furan-3-yl)ethyl]-3-hydroxy-3a,7,7-trimethyl-4,5,6,7a-tetrahydro-1H-2-benzofuran-1-yl]propan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.320793866666666 |
| Inchi | InChI=1S/C20H30O4/c1-5-15(21)16-17-18(2,3)9-6-10-19(17,4)20(22,24-16)11-7-14-8-12-23-13-14/h8,12-13,16-17,22H,5-7,9-11H2,1-4H3/t16-,17+,19+,20-/m1/s1 |
| Smiles | CCC(=O)[C@@H]1[C@@H]2[C@](CCCC2(C)C)([C@](O1)(CCC3=COC=C3)O)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