Tremetone
PubChem CID: 78673
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| Compound Synonyms | Tremetone, Tremeton, 4976-25-4, (-)-Tremetone, UNII-451MA27V7H, 451MA27V7H, TREMETONE [MI], NSC 247531, AI3-44563, CHEBI:9656, 1-[(2R)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone, NSC-247531, Ketone, 2,3-dihydro-2-isopropenyl-5-benzofuranyl methyl, Ethanone, 1-(2,3-dihydro-2-(1-methylethenyl)-5-benzofuranyl)-, (R)-, 1-[(2R)-2-isopropenyl-2,3-dihydrobenzofuran-5-yl]ethanone, 2,3-DIHYDRO-2(R)-ISOPROPENYL-5-BENZOFURANYL METHYL KETONE, Ethanone, 1-[2,3-dihydro-2-(1-methylethenyl)-5-benzofuranyl]-, (R)-, AC1L2VQM, AC1Q5GF9, 1-((2R)-2-isopropenyl-2,3-dihydrobenzofuran-5-yl)ethanone, 1-((2R)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)ethanone, CHEMBL463974, DTXSID501031865, AKOS040747548, C08992, Q18208345, Ketone, 2,3-dihydro-2-isopropenyl-5-benzofuranyl methyl (8CI), Ethanone, 1-(2,3-dihydro-2-(1-methylethenyl)-5-benzofuranyl)-, (R)-(9CI) |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 282.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-[(2R)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C13H14O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UVYUUQGGBNKRFU-CYBMUJFWSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.019 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.61 |
| Compound Name | Tremetone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 202.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 202.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0912685999999994 |
| Inchi | InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=C(O1)C=CC(=C2)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