[(1S,8R,9R,10R,12R)-9-[(3S)-5-hydroxy-3-methylpentyl]-9,12-dimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-10-yl]methyl acetate
PubChem CID: 162902976
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,8R,9R,10R,12R)-9-[(3S)-5-hydroxy-3-methylpentyl]-9,12-dimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-10-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C22H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WYOXTCVCVJIEPG-KIJXVVKCSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.51 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.239 |
| Compound Name | [(1S,8R,9R,10R,12R)-9-[(3S)-5-hydroxy-3-methylpentyl]-9,12-dimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-10-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.437055800000001 |
| Inchi | InChI=1S/C22H34O5/c1-14(9-11-23)8-10-21(3)16(13-26-15(2)24)12-19-22(4)17(20(25)27-19)6-5-7-18(21)22/h6,14,16,18-19,23H,5,7-13H2,1-4H3/t14-,16-,18+,19-,21-,22-/m0/s1 |
| Smiles | C[C@@H](CC[C@@]1([C@H]2CCC=C3[C@@]2([C@H](C[C@H]1COC(=O)C)OC3=O)C)C)CCO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Myrrha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients