9beta-Acetoxy-3,5,8-trimethyltricyclo[6.3.1.0(1,5)]dodec-2-ene
PubChem CID: 595366
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| Compound Synonyms | NYXCFGQULICOMK-UHFFFAOYSA-N, 9.beta.-Acetoxy-3,5,8-trimethyltricyclo[6.3.1.0(1,5)]dodec-2-ene |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3,5,8-trimethyl-9-tricyclo[6.3.1.01,5]dodec-2-enyl) acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C17H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NYXCFGQULICOMK-UHFFFAOYSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -4.106 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.408 |
| Compound Name | 9beta-Acetoxy-3,5,8-trimethyltricyclo[6.3.1.0(1,5)]dodec-2-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.772936599999999 |
| Inchi | InChI=1S/C17H26O2/c1-12-9-16(4)8-7-15(3)11-17(16,10-12)6-5-14(15)19-13(2)18/h10,14H,5-9,11H2,1-4H3 |
| Smiles | CC1=CC23CCC(C(C2)(CCC3(C1)C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients