(3Z,6S,7R)-6-butanoyl-3-butylidene-7-hydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
PubChem CID: 11265913
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| Compound Synonyms | SCHEMBL11967657 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 473.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3Z,6S,7R)-6-butanoyl-3-butylidene-7-hydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C16H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RWIPTYNGENPFSY-HQQQLJABSA-N |
| Fcsp3 | 0.625 |
| Logs | -1.89 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.258 |
| Compound Name | (3Z,6S,7R)-6-butanoyl-3-butylidene-7-hydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 278.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6406576 |
| Inchi | InChI=1S/C16H22O4/c1-3-5-7-13-11-9-8-10(12(17)6-4-2)15(18)14(11)16(19)20-13/h7,10,15,18H,3-6,8-9H2,1-2H3/b13-7-/t10-,15-/m1/s1 |
| Smiles | CCC/C=C\1/C2=C([C@@H]([C@H](CC2)C(=O)CCC)O)C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients