(3E,6S,7R)-6,7-dihydroxy-3-pentylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one
PubChem CID: 162960676
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 381.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3E,6S,7R)-6,7-dihydroxy-3-pentylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C13H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RPQMMYCOKKAFTQ-OJGOOLOXSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -2.41 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.972 |
| Compound Name | (3E,6S,7R)-6,7-dihydroxy-3-pentylidene-4,5,6,7-tetrahydro-2-benzofuran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 238.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7997545999999998 |
| Inchi | InChI=1S/C13H18O4/c1-2-3-4-5-10-8-6-7-9(14)12(15)11(8)13(16)17-10/h5,9,12,14-15H,2-4,6-7H2,1H3/b10-5+/t9-,12-/m0/s1 |
| Smiles | CCCC/C=C/1\C2=C([C@H]([C@H](CC2)O)O)C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients