Isohelenol
PubChem CID: 155585
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isohelenol, 71013-32-6, CHEBI:6019, CHEMBL465750, (3aR,5R,5aR,8aR,9S)-9-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-4,5,5a,9-tetrahydro-3aH-azuleno[6,7-b]furan-2,8-dione, C09485, AC1L4EKL, DTXSID70221245, Q27106982, Azuleno(6,5-b)furan-2,5-dione, 4,4a,7a,8,9,9a-hexahydro-4-hydroxy-3-(hydroxymethyl)-4a,8-dimethyl-, (4S-(4alpha,4abeta,7aalpha,8alpha,9aalpha))- |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aR,5R,5aR,8aR,9S)-9-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-4,5,5a,9-tetrahydro-3aH-azuleno[6,7-b]furan-2,8-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C15H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HNDYFBSTNFZJEB-JMLQNSIWSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Isohelenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 278.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5309848 |
| Inchi | InChI=1S/C15H18O5/c1-7-5-10-12(8(6-16)14(19)20-10)13(18)15(2)9(7)3-4-11(15)17/h3-4,7,9-10,13,16,18H,5-6H2,1-2H3/t7-,9+,10-,13+,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2C(=C(C(=O)O2)CO)[C@@H]([C@]3([C@H]1C=CC3=O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients