(3aS,4R,7aR)-4-hydroxy-5-(5-hydroxypentan-2-yl)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one
PubChem CID: 102004712
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| Compound Synonyms | britannilactone, 33620-72-3, FS-7839 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aS,4R,7aR)-4-hydroxy-5-(5-hydroxypentan-2-yl)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ASZIGQFYGXSPCO-COIIJPPFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.802 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.849 |
| Compound Name | (3aS,4R,7aR)-4-hydroxy-5-(5-hydroxypentan-2-yl)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6934893999999996 |
| Inchi | InChI=1S/C15H22O4/c1-8(5-4-6-16)12-9(2)7-11-13(14(12)17)10(3)15(18)19-11/h8,11,13-14,16-17H,3-7H2,1-2H3/t8?,11-,13-,14+/m1/s1 |
| Smiles | CC1=C([C@@H]([C@H]2[C@@H](C1)OC(=O)C2=C)O)C(C)CCCO |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients