9beta-Acetoxy-3,4,8-trimethyltricyclo[6.3.1.0(1,5)]dodec-3-ene
PubChem CID: 595275
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| Compound Synonyms | YCZYPEGNVBGVQK-UHFFFAOYSA-N, 9.beta.-Acetoxy-3,4,8-trimethyltricyclo[6.3.1.0(1,5)]dodec-3-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 | 450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3,4,8-trimethyl-9-tricyclo[6.3.1.01,5]dodec-3-enyl) acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C17H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YCZYPEGNVBGVQK-UHFFFAOYSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -4.549 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.713 |
| Compound Name | 9beta-Acetoxy-3,4,8-trimethyltricyclo[6.3.1.0(1,5)]dodec-3-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 | -3.3760366000000004 |
| Inchi | InChI=1S/C17H26O2/c1-11-9-17-8-6-15(19-13(3)18)16(4,10-17)7-5-14(17)12(11)2/h14-15H,5-10H2,1-4H3 |
| Smiles | CC1=C(C2CCC3(CC2(C1)CCC3OC(=O)C)C)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