1H,3H-Furo[3,4-c]furan-1-ol, 4-(1,3-benzodioxol-5-yl)tetrahydro-
PubChem CID: 12315236
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| Compound Synonyms | 138812-87-0, 1H,3H-Furo[3,4-c]furan-1-ol, 4-(1,3-benzodioxol-5-yl)tetrahydro-, DTXSID20487450, 4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-ol |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Description | Isolated from sesame seed oil (Sesamum species) Samin [?samin] is a village in the administrative district of Gmina Bartniczka, within Brodnica County, Kuyavian-Pomeranian Voivodeship, in north-central Poland. Samin is found in fats and oils. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 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-UHFFFAOYSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.672 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.366 |
| Compound Name | 1H,3H-Furo[3,4-c]furan-1-ol, 4-(1,3-benzodioxol-5-yl)tetrahydro- |
| 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 |
| Smiles | C1C2C(COC2O)C(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