4-[(1R,2S,3R,4S,7R)-4,8,8-trimethyl-3-tricyclo[5.1.0.02,4]octanyl]butan-2-one
PubChem CID: 101244629
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-[(1R,2S,3R,4S,7R)-4,8,8-trimethyl-3-tricyclo[5.1.0.02,4]octanyl]butan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQLUKVNYXYVGFV-NTASLKFISA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.922 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.488 |
| Compound Name | 4-[(1R,2S,3R,4S,7R)-4,8,8-trimethyl-3-tricyclo[5.1.0.02,4]octanyl]butan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2195071999999993 |
| Inchi | InChI=1S/C15H24O/c1-9(16)5-6-11-13-12-10(14(12,2)3)7-8-15(11,13)4/h10-13H,5-8H2,1-4H3/t10-,11-,12-,13+,15+/m1/s1 |
| Smiles | CC(=O)CC[C@@H]1[C@@H]2[C@]1(CC[C@@H]3[C@H]2C3(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jamesoniella Colorata (Plant) Rel Props:Source_db:cmaup_ingredients