(4S,6R)-4-hydroxy-4,8,8-trimethyl-9-oxabicyclo[4.2.1]non-1-en-3-one
PubChem CID: 78318903
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| Compound Synonyms | CHEMBL4087311, SCHEMBL17407683, BDBM50262423 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 316.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,6R)-4-hydroxy-4,8,8-trimethyl-9-oxabicyclo[4.2.1]non-1-en-3-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 1.3 |
| Molecular Formula | C11H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMQAMBIFNUSHAN-HQJQHLMTSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -2.23 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.889 |
| Compound Name | (4S,6R)-4-hydroxy-4,8,8-trimethyl-9-oxabicyclo[4.2.1]non-1-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 196.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 196.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8694251999999998 |
| Inchi | InChI=1S/C11H16O3/c1-10(2)5-7-6-11(3,13)8(12)4-9(10)14-7/h4,7,13H,5-6H2,1-3H3/t7-,11+/m1/s1 |
| Smiles | C[C@@]1(C[C@H]2CC(C(=CC1=O)O2)(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients