Pinguisone
PubChem CID: 442388
Connections displayed (default: 10).
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| Compound Synonyms | Pinguisone, 22489-40-3, (4R,4aS,7R,7aS)-4,4a,7,7a-tetramethyl-4,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-5-one, C09710, AC1L9CQ5, CHEBI:8216, DTXSID50331816, Q27107976 |
|---|---|
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4R,4aS,7R,7aS)-4,4a,7,7a-tetramethyl-4,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJFIDWTVIFBAAF-ZMRCNFHJSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.351 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.177 |
| Compound Name | Pinguisone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3502496588235293 |
| Inchi | InChI=1S/C15H20O2/c1-9-7-13(16)15(4)10(2)11-5-6-17-12(11)8-14(9,15)3/h5-6,9-10H,7-8H2,1-4H3/t9-,10-,14+,15-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@@]2([C@]1(CC3=C([C@H]2C)C=CO3)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients