(3aR,7aR)-3a-hydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one
PubChem CID: 15948056
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C1 |
| Deep Smiles | O=CO[C@][C@]C5)O)CC)C)CCC6)))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | OC1CC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3aR,7aR)-3a-hydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O3 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCCC2O1 |
| Inchi Key | TWGFYQIUSFIVDO-GHMZBOCLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | aeginetolide |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CO |
| Compound Name | (3aR,7aR)-3a-hydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one |
| Exact Mass | 198.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 198.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H18O3/c1-9(2)5-4-6-10(3)11(9,13)7-8(12)14-10/h13H,4-7H2,1-3H3/t10-,11-/m1/s1 |
| Smiles | C[C@@]12CCCC([C@@]1(CC(=O)O2)O)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Aeginetia Indica (Plant) Rel Props:Reference:ISBN:9788185042114