2-[(E,2R,5R)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-5-methylbenzene-1,4-diol
PubChem CID: 5317990
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(E,2R,5R)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-5-methylbenzene-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BJFUKZRDSLCCDK-WBUNEFDWSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -2.313 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.218 |
| Compound Name | 2-[(E,2R,5R)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-5-methylbenzene-1,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6768736105263153 |
| Inchi | InChI=1S/C15H22O4/c1-9(5-6-14(18)15(3,4)19)11-8-12(16)10(2)7-13(11)17/h5-9,14,16-19H,1-4H3/b6-5+/t9-,14-/m1/s1 |
| Smiles | CC1=CC(=C(C=C1O)[C@H](C)/C=C/[C@H](C(C)(C)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients