Helibisabonol A
PubChem CID: 636832
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| Compound Synonyms | Helibisabonol A, 2-(4,5-Dihydroxy-1,5-dimethyl-hexyl)-5-methyl-benzene-1,4-diol, 1,4-benzenediol, 2-[(1R,4S)-4,5-dihydroxy-1,5-dimethylhexyl]-5-methyl-, 2-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylbenzene-1,4-diol, rel-2-[(1R,4S)-4,5-dihydroxy-1,5-dimethylhexyl]-5-methylbenzene-1,4-diol, 1,4-benzenediol, 2-((1R,4S)-4,5-dihydroxy-1,5-dimethylhexyl)-5-methyl-, 2-((2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl)-5-methylbenzene-1,4-diol, rel-2-((1R,4S)-4,5-dihydroxy-1,5-dimethylhexyl)-5-methylbenzene-1,4-diol, 497931-67-6 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylbenzene-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TXJTUGYAWQRATI-OTYXRUKQSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.191 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.923 |
| Compound Name | Helibisabonol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.793472810526316 |
| Inchi | InChI=1S/C15H24O4/c1-9(5-6-14(18)15(3,4)19)11-8-12(16)10(2)7-13(11)17/h7-9,14,16-19H,5-6H2,1-4H3/t9-,14+/m1/s1 |
| Smiles | CC1=CC(=C(C=C1O)[C@H](C)CC[C@@H](C(C)(C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients