2-[(1S,2S,5R,7S,9R)-2,9-dimethyl-8,12-dioxatricyclo[7.2.1.01,7]dodec-10-en-5-yl]prop-2-enoic acid
PubChem CID: 162920971
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(1S,2S,5R,7S,9R)-2,9-dimethyl-8,12-dioxatricyclo[7.2.1.01,7]dodec-10-en-5-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OIJMJIIQRTXRKC-PISGWYDKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.766 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.95 |
| Compound Name | 2-[(1S,2S,5R,7S,9R)-2,9-dimethyl-8,12-dioxatricyclo[7.2.1.01,7]dodec-10-en-5-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7453901999999997 |
| Inchi | InChI=1S/C15H20O4/c1-9-4-5-11(10(2)13(16)17)8-12-15(9)7-6-14(3,18-12)19-15/h6-7,9,11-12H,2,4-5,8H2,1,3H3,(H,16,17)/t9-,11+,12-,14+,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](C[C@H]2[C@@]13C=C[C@](O2)(O3)C)C(=C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients