(2E)-2-[(1S,2S,4R)-1,5,5-trimethyl-9-oxo-10-oxatricyclo[4.4.0.02,4]dec-6-en-8-ylidene]propanoic acid
PubChem CID: 102597495
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2E)-2-[(1S,2S,4R)-1,5,5-trimethyl-9-oxo-10-oxatricyclo[4.4.0.02,4]dec-6-en-8-ylidene]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UGRZHFFMGZAMRB-YLSLUHEVSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.902 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.496 |
| Compound Name | (2E)-2-[(1S,2S,4R)-1,5,5-trimethyl-9-oxo-10-oxatricyclo[4.4.0.02,4]dec-6-en-8-ylidene]propanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6053414 |
| Inchi | InChI=1S/C15H18O4/c1-7(12(16)17)8-5-11-14(2,3)9-6-10(9)15(11,4)19-13(8)18/h5,9-10H,6H2,1-4H3,(H,16,17)/b8-7+/t9-,10+,15+/m1/s1 |
| Smiles | C/C(=C\1/C=C2[C@]([C@H]3C[C@H]3C2(C)C)(OC1=O)C)/C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients