2-methyl-1-[(4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]propan-1-one
PubChem CID: 44206244
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3930386 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-methyl-1-[(4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C23H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBACOFREEYSTTM-ZRGHVXQMSA-N |
| Fcsp3 | 0.782608695652174 |
| Logs | -5.183 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.231 |
| Compound Name | 2-methyl-1-[(4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl]propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 344.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1393418 |
| Inchi | InChI=1S/C23H36O2/c1-14(2)9-10-17-13-16(5)20-23(19(24)15(3)4)18(21(6,7)25-20)11-12-22(17,23)8/h9,15,17-18H,10-13H2,1-8H3/t17-,18-,22+,23+/m0/s1 |
| Smiles | CC1=C2[C@@]3([C@@H](CC[C@@]3([C@H](C1)CC=C(C)C)C)C(O2)(C)C)C(=O)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients