(3aS)-8a-ethenyl-4-hydroxy-3,5-dimethylidene-3a,4,4a,8,9,9a-hexahydrofuro[3,2-g]isochromene-2,6-dione
PubChem CID: 5315195
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3aS)-8a-ethenyl-4-hydroxy-3,5-dimethylidene-3a,4,4a,8,9,9a-hexahydrofuro[3,2-g]isochromene-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OLUMHNYQQSDTDB-QRTYIDKZSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.9 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.827 |
| Compound Name | (3aS)-8a-ethenyl-4-hydroxy-3,5-dimethylidene-3a,4,4a,8,9,9a-hexahydrofuro[3,2-g]isochromene-2,6-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 276.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3311856000000004 |
| Inchi | InChI=1S/C15H16O5/c1-4-15-5-9-10(7(2)14(18)20-9)12(16)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9?,10-,11?,12?,15?/m1/s1 |
| Smiles | C=CC12CC3[C@H](C(C1C(=C)C(=O)OC2)O)C(=C)C(=O)O3 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gymnanthemum Amygdalinum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vernonia Colorata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vernonia Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients