3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenolate
PubChem CID: 25244416
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| Topological Polar Surface Area | 89.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenolate |
| Prediction Hob | 1.0 |
| Xlogp | 7.6 |
| Molecular Formula | C26H29O5- |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOTYOZVURUOVTK-XNTDXEJSSA-M |
| Fcsp3 | 0.2692307692307692 |
| Logs | -3.934 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.786 |
| Compound Name | 3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenolate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 421.201 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 421.201 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 421.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.621832212903226 |
| Inchi | InChI=1S/C26H30O5/c1-16(2)6-13-20-24(29)21(14-7-17(3)4)26(31-5)23(25(20)30)22(28)15-10-18-8-11-19(27)12-9-18/h6-12,15,27,29-30H,13-14H2,1-5H3/p-1/b15-10+ |
| Smiles | CC(=CCC1=C(C(=C(C(=C1[O-])CC=C(C)C)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients