4,8-Dihydroxyfuran
PubChem CID: 139585549
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| Compound Synonyms | 4,8-Dihydroxyfuran, (4R,5R,5aR,8aR,9S)-5,7,7-trimethyl-5,5a,6,8,8a,9-hexahydro-4H-azuleno(5,6-c)furan-4,9-diol, (4R,5R,5aR,8aR,9S)-5,7,7-trimethyl-5,5a,6,8,8a,9-hexahydro-4H-azuleno[5,6-c]furan-4,9-diol, CHEBI:205511, (4R,5R,5aR,8aR,9S)-5,7,7-trimethyl-5,5a,6,8,8a,9-hexahydro-4H-azuleno[5,6-c]uran-4,9-diol |
|---|---|
| Topological Polar Surface Area | 53.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4R,5R,5aR,8aR,9S)-5,7,7-trimethyl-5,5a,6,8,8a,9-hexahydro-4H-azuleno[5,6-c]furan-4,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBUGIBGCLANIPI-BEDWUZKKSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.99 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.684 |
| Compound Name | 4,8-Dihydroxyfuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.002551155555556 |
| Inchi | InChI=1S/C15H22O3/c1-8-9-4-15(2,3)5-10(9)14(17)12-7-18-6-11(12)13(8)16/h6-10,13-14,16-17H,4-5H2,1-3H3/t8-,9-,10-,13-,14+/m1/s1 |
| Smiles | C[C@@H]1[C@H]2CC(C[C@H]2[C@@H](C3=COC=C3[C@@H]1O)O)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Supina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stephania Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients