trans-Isohumulone
PubChem CID: 11175902
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| Compound Synonyms | trans-Isohumulone, Photoisohumulone, Isohumulone A2, (-)-trans-Isohumulone, MH0ZZC7U5J, Isohumulone, trans-(-)-, 467-72-1, UNII-MH0ZZC7U5J, 2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-penten-1-yl)-, (4S,5S)-, 2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-pentenyl)-, (4S,5S)-, 2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-pentenyl)-, (4S-trans)-, 3-Penten-1-one, 1-(1,2-dihydroxy-3-isovaleryl-5-(3-methyl-2-butenyl)-4-oxo-2-cyclopenten-1-yl)-4-methyl-, cis-(-)-, trans-(-)-isohumulone, SCHEMBL820446, DTXSID601316206, FI76809, Q27284022, (4S,5S)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one, 3,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-4-(4-methyl-1-oxo-3-penten-1-yl)-2-cyclopenten-1-one, IsoHopCO2N |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,5S)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C21H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QARXXMMQVDCYGZ-QVKFZJNVSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.292 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.341 |
| Compound Name | trans-Isohumulone |
| 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 | -3.9784892000000007 |
| Inchi | InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3/t15-,21-/m1/s1 |
| Smiles | CC(C)CC(=O)C1=C([C@@]([C@@H](C1=O)CC=C(C)C)(C(=O)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;npass_chem_all