Obtusilactone
PubChem CID: 6442495
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| Compound Synonyms | Obtusilactone, 56799-51-0, (3Z,4S)-3-Dodec-11-enylidene-4-hydroxy-5-methylidene-oxolan-2-one, CHEMBL510713, (3Z,4S)-3-dodec-11-enylidene-4-hydroxy-5-methylideneoxolan-2-one, DB-310420, (S)-3-[(z)-11-dodecen-1-ylidene]-4,5-dihydro-4-hydroxy-5-methylenefuran-2(3h)-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3Z,4S)-3-dodec-11-enylidene-4-hydroxy-5-methylideneoxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C17H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFUXNQJZVMQBJO-UGEDRFTOSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.502 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.507 |
| Compound Name | Obtusilactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 278.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1379304 |
| Inchi | InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h3,13,16,18H,1-2,4-12H2/b15-13-/t16-/m1/s1 |
| Smiles | C=CCCCCCCCCC/C=C\1/[C@@H](C(=C)OC1=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lindera Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lindera Obtusiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all