[(7S)-7-(chloromethyl)-7-hydroxy-6-oxocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
PubChem CID: 145959410
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| Compound Synonyms | CHEMBL4160410 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(7S)-7-(chloromethyl)-7-hydroxy-6-oxocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C15H17ClO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BVMDJRIORNGRAL-HNNXBMFYSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.37 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.866 |
| Compound Name | [(7S)-7-(chloromethyl)-7-hydroxy-6-oxocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.076 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.076 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 312.74 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5783437999999999 |
| Inchi | InChI=1S/C15H17ClO5/c1-9(2)3-14(18)21-6-10-5-20-7-12-11(10)4-13(17)15(12,19)8-16/h4-5,7,9,19H,3,6,8H2,1-2H3/t15-/m0/s1 |
| Smiles | CC(C)CC(=O)OCC1=COC=C2C1=CC(=O)[C@@]2(CCl)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients