(3aS,4S,7R,8R,8aS)-4,8-dihydroxy-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
PubChem CID: 162990011
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | DFMPGJWXUPEUGZ-YZYZAPEWSA-N |
| Fcsp3 | 0.4666666666666667 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | (3aS,4S,7R,8R,8aS)-4,8-dihydroxy-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.115 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,4S,7R,8R,8aS)-4,8-dihydroxy-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -1.4460848 |
| Inchi | InChI=1S/C15H18O5/c1-7(16)4-5-10-6-11(17)12-9(3)15(19)20-14(12)13(18)8(10)2/h4-6,8,11-14,17-18H,3H2,1-2H3/b5-4+/t8-,11+,12+,13-,14+/m1/s1 |
| Smiles | C[C@H]1[C@H]([C@@H]2[C@H]([C@H](C=C1/C=C/C(=O)C)O)C(=C)C(=O)O2)O |
| Xlogp | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C15H18O5 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients