Lupulone C
PubChem CID: 11212586
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| Compound Synonyms | Lupulone C, 613683-50-4, 4-hydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbutanoyl)-5,5-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-6-one, 6-Hydroxy-2-(2-hydroxypropan-2-yl)-5,5-bis(3-methylbut-2-en-1-yl)-7-(3-methylbutanoyl)-2,3-dihydrobenzofuran-4(5H)-one, CHEMBL481840, DA-65112, E88976 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbutanoyl)-5,5-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C26H38O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LFIUJFSCSONDPE-UHFFFAOYSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -4.803 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.137 |
| Compound Name | Lupulone C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 430.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.885927000000001 |
| Inchi | InChI=1S/C26H38O5/c1-15(2)9-11-26(12-10-16(3)4)23(28)18-14-20(25(7,8)30)31-22(18)21(24(26)29)19(27)13-17(5)6/h9-10,17,20,28,30H,11-14H2,1-8H3 |
| Smiles | CC(C)CC(=O)C1=C2C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC(O2)C(C)(C)O |
| Nring | 2.0 |
| 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