7alpha-Hydroxyfrullanolide
PubChem CID: 11983230
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| Compound Synonyms | 7alpha-Hydroxyfrullanolide, 105578-87-8, 7a-Hydroxyfrullanolide, 3-methylenenaphtho[1,2-b]furan-2(3H)-one, , 7a-Hydroxy-4,11(13)-eudesmadien-12,6-olide, , (3aR,5aR,9bS)-3a,4,5,5a,6,7,8,9b-Octahydro-3a-hydroxy-5a,9-dimethyl-3-methylene-naphtho[1,2-b]furan-2(3H)-one, SCHEMBL681915, (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMPDAVDYIOMTLX-NWANDNLSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.244 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.023 |
| Compound Name | 7alpha-Hydroxyfrullanolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5261963999999995 |
| Inchi | InChI=1S/C15H20O3/c1-9-5-4-6-14(3)7-8-15(17)10(2)13(16)18-12(15)11(9)14/h12,17H,2,4-8H2,1,3H3/t12-,14+,15+/m0/s1 |
| Smiles | CC1=C2[C@H]3[C@@](CC[C@]2(CCC1)C)(C(=C)C(=O)O3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Averrhoa Carambola (Plant) Rel Props:Source_db:cmaup_ingredients