Furandiol
PubChem CID: 181229
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| Compound Synonyms | Furandiol, Furandiol (sesquiterpene), 59684-34-3, (5S,5aS,8aR,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol, Azuleno(5,6-c)furan-4,8-diol, 4,4a,5,6,7,7a,8,9-octahydro-6,6,8-trimethyl-, (4S,4aR,7aR,8S)-, Azuleno(5,6-c)furan-4,8-diol, 4,4a,5,6,7,7a,8,9-octahydro-6,6,8-trimethyl-, (4S-(4alpha,4aalpha,7aalpha,8alpha))-, (5S,5aS,8aR,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno(5,6-c)furan-5,9-diol, CHEMBL1223950, DTXSID20975084, 6,6,8-Trimethyl-4,4a,5,6,7,7a,8,9-octahydroazuleno[5,6-c]furan-4,8-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 | 341.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,5aS,8aR,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CJMRDWKLOVHYSM-HTUGSXCWSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.498 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.44 |
| Compound Name | Furandiol |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8135511555555555 |
| Inchi | InChI=1S/C15H22O3/c1-14(2)5-10-12(6-14)15(3,17)4-9-7-18-8-11(9)13(10)16/h7-8,10,12-13,16-17H,4-6H2,1-3H3/t10-,12+,13+,15+/m1/s1 |
| Smiles | C[C@@]1(CC2=COC=C2[C@H]([C@H]3[C@@H]1CC(C3)(C)C)O)O |
| 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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Stephania Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all