6beta-O-(2-methylbutyryl)britannilactone
PubChem CID: 11638861
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| Compound Synonyms | 6beta-O-(2-methylbutyryl)britannilactone, ((3aR,4R,7aR)-5-((2S)-5-hydroxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl) 2-methylbutanoate, [(3aR,4R,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylbutanoate, CHEMBL479694 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SVXWZIOAARZZFZ-XKIUHSEASA-N |
| Fcsp3 | 0.7 |
| Logs | -3.03 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.316 |
| Compound Name | 6beta-O-(2-methylbutyryl)britannilactone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1921210000000007 |
| Inchi | InChI=1S/C20H30O5/c1-6-11(2)19(22)25-18-16(12(3)8-7-9-21)13(4)10-15-17(18)14(5)20(23)24-15/h11-12,15,17-18,21H,5-10H2,1-4H3/t11?,12-,15+,17+,18-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1[C@H]2[C@@H](CC(=C1[C@@H](C)CCCO)C)OC(=O)C2=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all