Swartzianin C
PubChem CID: 10421550
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| Compound Synonyms | Swartzianin C, (1aS,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa(e)azulen-6-one, (1aS,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa[e]azulen-6-one, CHEMBL477130, 162087-13-0 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1aS,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa[e]azulen-6-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Is Pains | False |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RQZGCZIEUZCSMD-PVRXDPTQSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Swartzianin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8994017999999997 |
| Inchi | InChI=1S/C15H22O2/c1-13(2)6-9-7-14(9,3)10-5-12(16)15(4,17)11(10)8-13/h5,9,11,17H,6-8H2,1-4H3/t9-,11+,14+,15-/m0/s1 |
| Smiles | C[C@@]12C[C@@H]1CC(C[C@@H]3C2=CC(=O)[C@@]3(C)O)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Porella Swartziana (Plant) Rel Props:Source_db:cmaup_ingredients