Samin
PubChem CID: 11064813
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| Compound Synonyms | Samin, (+)-Samin, UNII-ZI28B199I3, ZI28B199I3, 166239-82-3, 1H,3H-Furo(3,4-C)furan-1-ol, 4-(1,3-benzodioxol-5-yl)tetrahydro-, (1S,3aR,4S,6aR)-, 1H,3H-Furo(3,4-C)furan-1-ol, 4-(1,3-benzodioxol-5-yl)tetrahydro-, (1S-(1alpha,3aalpha,4alpha,6aalpha))-, CHEBI:174293, Q27295548, (3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrouro[3,4-c]uran-6-ol, 1H,3H-FURO(3,4-C)FURAN-1-OL, 4-(1,3-BENZODIOXOL-5-YL)TETRAHYDRO-, (1S-(1.ALPHA.,3A.ALPHA.,4.ALPHA.,6A.ALPHA.))- |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C13H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DRUQKRWRXOUEGS-NGERZBJRSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.863 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.535 |
| Compound Name | Samin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 250.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0825166666666663 |
| Inchi | InChI=1S/C13H14O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12-14H,4-6H2/t8-,9-,12+,13-/m0/s1 |
| Smiles | C1[C@H]2[C@H](CO[C@@H]2O)[C@H](O1)C3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients