4-hydroxy-3-[(E)-3-methyl-5-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-enyl]benzoic acid
PubChem CID: 101103880
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-hydroxy-3-[(E)-3-methyl-5-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-enyl]benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C22H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDXWQZPEESTRTQ-DFYXEXQJSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.679 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.002 |
| Compound Name | 4-hydroxy-3-[(E)-3-methyl-5-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-enyl]benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.075583230769231 |
| Inchi | InChI=1S/C22H30O4/c1-14(5-7-15-13-16(20(24)25)8-9-17(15)23)6-10-18-21(2,3)19-11-12-22(18,4)26-19/h5,8-9,13,18-19,23H,6-7,10-12H2,1-4H3,(H,24,25)/b14-5+/t18-,19-,22+/m0/s1 |
| Smiles | C/C(=C\CC1=C(C=CC(=C1)C(=O)O)O)/CC[C@@H]2[C@]3(CC[C@@H](C2(C)C)O3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Kuhistanica (Plant) Rel Props:Source_db:cmaup_ingredients