5,6-Dihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-en-1-yl)cyclohex-4-ene-1,3-dione
PubChem CID: 160467
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| Compound Synonyms | 23510-81-8, 2,6-Diprenyl-4-(1-oxo-3-methylbutyl)-5,6-dihydroxy-4-cyclohexene-1,3-dione, 5,6-dihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-en-1-yl)cyclohex-4-ene-1,3-dione, SCHEMBL13067970, DTXSID50946227, 5,6-dihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione |
|---|---|
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 685.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-dihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT31 |
| Xlogp | 4.5 |
| Molecular Formula | C21H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IEHWDPKFDXJDJL-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.537 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.796 |
| Compound Name | 5,6-Dihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-en-1-yl)cyclohex-4-ene-1,3-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4539892000000005 |
| Inchi | InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14-15,25-26H,8,10-11H2,1-6H3 |
| Smiles | CC(C)CC(=O)C1=C(C(C(=O)C(C1=O)CC=C(C)C)(CC=C(C)C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients