(3S,3aS,7S,8aS)-3-hydroxy-3-(hydroxymethyl)-7-methyl-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
PubChem CID: 100937080
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aS,7S,8aS)-3-hydroxy-3-(hydroxymethyl)-7-methyl-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JMWTXWWQGSJXAM-WNSJDEPSSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.521 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.024 |
| Compound Name | (3S,3aS,7S,8aS)-3-hydroxy-3-(hydroxymethyl)-7-methyl-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.877684 |
| Inchi | InChI=1S/C15H20O5/c1-9-7-13-12(15(19,8-16)14(18)20-13)6-5-11(9)4-3-10(2)17/h3-5,9,12-13,16,19H,6-8H2,1-2H3/b4-3+/t9-,12-,13-,15+/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@H](CC=C1/C=C/C(=O)C)[C@@](C(=O)O2)(CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients