cis-Isocohumulone
PubChem CID: 58473841
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| Compound Synonyms | cis-Isocohumulone, Isocohumulone, cis-, UNII-G9M5224ZBY, G9M5224ZBY, 2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)-4-(4-methyl-1-oxo-3-penten-1-yl)-2-(2-methyl-1-oxopropyl)-, (4R,5S)-rel-, 2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-butenyl)-4-(4-methyl-1-oxo-3-pentenyl)-2-(2-methyl-1-oxopropyl)-, (4R,5S)-rel-, 2-Cyclopenten-1-one, 3,4-dihydroxy-5-(3-methyl-2-butenyl)-4-(4-methyl-1-oxo-3-pentenyl)-2-(2-methyl-1-oxopropyl)-, cis-, 68127-23-1, SCHEMBL820447, Q27278977, (4R,5S)-3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,5S)-3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KKXFYHZSOIALRM-VLIAUNLRSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.44 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.494 |
| Compound Name | cis-Isocohumulone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8126218 |
| Inchi | InChI=1S/C20H28O5/c1-11(2)7-9-14-18(23)16(17(22)13(5)6)19(24)20(14,25)15(21)10-8-12(3)4/h7-8,13-14,24-25H,9-10H2,1-6H3/t14-,20+/m1/s1 |
| Smiles | CC(C)C(=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