(1aS,4S,4aS,6R,8R,8aS)-4-(furan-3-yl)-6-hydroxy-4a,8-dimethyl-1a,4,5,6,7,8-hexahydrooxireno[2,3-d]isochromen-2-one
PubChem CID: 102027797
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| Topological Polar Surface Area | 72.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1aS,4S,4aS,6R,8R,8aS)-4-(furan-3-yl)-6-hydroxy-4a,8-dimethyl-1a,4,5,6,7,8-hexahydrooxireno[2,3-d]isochromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MZTXXUYQONWXTD-MRWDUFBYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.932 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.483 |
| Compound Name | (1aS,4S,4aS,6R,8R,8aS)-4-(furan-3-yl)-6-hydroxy-4a,8-dimethyl-1a,4,5,6,7,8-hexahydrooxireno[2,3-d]isochromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5538848 |
| Inchi | InChI=1S/C15H18O5/c1-8-5-10(16)6-14(2)11(9-3-4-18-7-9)19-13(17)12-15(8,14)20-12/h3-4,7-8,10-12,16H,5-6H2,1-2H3/t8-,10-,11+,12-,14+,15-/m1/s1 |
| Smiles | C[C@@H]1C[C@H](C[C@@]2([C@]13[C@H](O3)C(=O)O[C@H]2C4=COC=C4)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Laburnum Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients