Secoswartzianin B
PubChem CID: 10468009
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| Compound Synonyms | Secoswartzianin B, Methyl 2-[(1R,7S)-3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl]acetate, methyl 2-((1R,7S)-3-acetyl-1,5,5-trimethyl-2-bicyclo(5.1.0)oct-2-enyl)acetate, CHEMBL451650, 150375-23-8 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 459.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl 2-[(1R,7S)-3-acetyl-1,5,5-trimethyl-2-bicyclo[5.1.0]oct-2-enyl]acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C16H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VYLMIBLQFMHGPL-MEDUHNTESA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Secoswartzianin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.173 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 264.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 264.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9538629999999992 |
| Inchi | InChI=1S/C16H24O3/c1-10(17)12-9-15(2,3)7-11-8-16(11,4)13(12)6-14(18)19-5/h11H,6-9H2,1-5H3/t11-,16+/m0/s1 |
| Smiles | CC(=O)C1=C([C@@]2(C[C@@H]2CC(C1)(C)C)C)CC(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Porella Swartziana (Plant) Rel Props:Source_db:cmaup_ingredients