(1R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
PubChem CID: 45358121
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| Compound Synonyms | AKOS015965181, AC-20220 |
|---|---|
| Topological Polar Surface Area | 70.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 233.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C7H8O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDFYOUAXVFBEGC-UVCATTPVSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.648 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.105 |
| Compound Name | (1R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 156.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 156.14 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.28214939999999983 |
| Inchi | InChI=1S/C7H8O4/c8-4-1-3(7(9)10)2-5-6(4)11-5/h1,4-6,8H,2H2,(H,9,10)/t4?,5-,6+/m1/s1 |
| Smiles | C1[C@@H]2[C@@H](O2)C(C=C1C(=O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients