6-Methoxy-tremetone
PubChem CID: 10585660
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| Compound Synonyms | 6-methoxy-tremetone, CHEMBL459267 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[(2R)-6-methoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C14H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IYMJMWNDRCWQPW-GFCCVEGCSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.761 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.686 |
| Compound Name | 6-Methoxy-tremetone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 232.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1577062705882355 |
| Inchi | InChI=1S/C14H16O3/c1-8(2)12-6-10-5-11(9(3)15)14(16-4)7-13(10)17-12/h5,7,12H,1,6H2,2-4H3/t12-/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=CC(=C(C=C2O1)OC)C(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Sungpanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Angustifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all