Pinnatifidin
PubChem CID: 73465
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| Compound Synonyms | Pinnatifidin, 35730-85-9, NSC85234, NSC 85234, Naphtho(2,3-b)furan-2,7-dione, 3,3a,4,4a,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR-(3aalpha,4aalpha,8abeta,9aalpha))-, CHEMBL1971944, DTXSID80957144, NSC-85234, NCI60_041868, 5,8a-Dimethyl-3-methylidene-3,3a,4,4a,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2,7-dione |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,4aR,8aS,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTEFIBXQBGMXNK-QVHKTLOISA-N |
| Fcsp3 | 0.6 |
| Logs | -3.006 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.474 |
| Compound Name | Pinnatifidin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5010972 |
| Inchi | InChI=1S/C15H18O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h4,11-13H,2,5-7H2,1,3H3/t11-,12+,13-,15-/m1/s1 |
| Smiles | CC1=CC(=O)C[C@]2([C@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syringa Pinnafolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all