Norketoagarofuran
PubChem CID: 12431535
Connections displayed (default: 10).
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| Compound Synonyms | Norketoagarofuran, SCHEMBL3247239, GZGANJGCMJYOEK-SWHYSGLUSA-N |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,6S,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C14H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZGANJGCMJYOEK-SWHYSGLUSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -3.763 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.134 |
| Compound Name | Norketoagarofuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6989336 |
| Inchi | InChI=1S/C14H22O2/c1-12(2)10-6-8-13(3)7-4-5-11(15)14(13,9-10)16-12/h10H,4-9H2,1-3H3/t10-,13+,14+/m1/s1 |
| Smiles | C[C@@]12CCCC(=O)[C@@]13C[C@@H](CC2)C(O3)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all