(3aR,6S,6aS)-3a,5,5-trimethyl-6-(3-oxobutyl)-3,4,6,6a-tetrahydro-2H-pentalen-1-one
PubChem CID: 162962446
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,6S,6aS)-3a,5,5-trimethyl-6-(3-oxobutyl)-3,4,6,6a-tetrahydro-2H-pentalen-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GTUMAHOVZNSHNI-NJZAAPMLSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (3aR,6S,6aS)-3a,5,5-trimethyl-6-(3-oxobutyl)-3,4,6,6a-tetrahydro-2H-pentalen-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6824009999999996 |
| Inchi | InChI=1S/C15H24O2/c1-10(16)5-6-11-13-12(17)7-8-15(13,4)9-14(11,2)3/h11,13H,5-9H2,1-4H3/t11-,13+,15+/m0/s1 |
| Smiles | CC(=O)CC[C@H]1[C@@H]2C(=O)CC[C@@]2(CC1(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Africana (Plant) Rel Props:Source_db:cmaup_ingredients