[(1S,3R)-1-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-3-hydroxybutyl] acetate
PubChem CID: 163019710
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,3R)-1-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-3-hydroxybutyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C17H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JKIKMDJRHDXNEW-FKFQURJGSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -4.206 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.632 |
| Compound Name | [(1S,3R)-1-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-3-hydroxybutyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 308.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5748188000000005 |
| Inchi | InChI=1S/C17H24O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9-10,14-16,18H,3,6-8H2,1-2,4H3/t9-,10+,14+,15-,16-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@H](CC=C1[C@H](C[C@@H](C)O)OC(=O)C)C(=C)C(=O)O2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients