(3R,4S,5R)-Butyl 3,4,5-Trihydroxycyclohex-1-enecarboxylate
PubChem CID: 131667381
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| Compound Synonyms | 1246620-91-6, Butyl (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate, (3R,4S,5R)-Butyl 3,4,5-Trihydroxycyclohex-1-enecarboxylate, Butyl (3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylate, starbld0048031 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 274.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | butyl (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Is Pains | False |
| Molecular Formula | C11H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICPXYBVKOQHAOL-OPRDCNLKSA-N |
| Fcsp3 | 0.7272727272727273 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (3R,4S,5R)-Butyl 3,4,5-Trihydroxycyclohex-1-enecarboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 230.115 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 230.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 230.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8431119999999999 |
| Inchi | InChI=1S/C11H18O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5,8-10,12-14H,2-4,6H2,1H3/t8-,9-,10-/m1/s1 |
| Smiles | CCCCOC(=O)C1=C[C@H]([C@H]([C@@H](C1)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Mexicanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Inga Umbellifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pellia Epiphylla (Plant) Rel Props:Source_db:cmaup_ingredients