methyl (2S,3R)-3-[(5E)-5-benzylidene-4-methoxy-2-oxofuran-3-yl]-2,3-diphenylpropanoate
PubChem CID: 10939102
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (2S,3R)-3-[(5E)-5-benzylidene-4-methoxy-2-oxofuran-3-yl]-2,3-diphenylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C28H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDYAFMHRSFOATI-PWNKNYCBSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -5.72 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.445 |
| Compound Name | methyl (2S,3R)-3-[(5E)-5-benzylidene-4-methoxy-2-oxofuran-3-yl]-2,3-diphenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.773105363636364 |
| Inchi | InChI=1S/C28H24O5/c1-31-26-22(18-19-12-6-3-7-13-19)33-28(30)25(26)23(20-14-8-4-9-15-20)24(27(29)32-2)21-16-10-5-11-17-21/h3-18,23-24H,1-2H3/b22-18+/t23-,24+/m0/s1 |
| Smiles | COC\1=C(C(=O)O/C1=C/C2=CC=CC=C2)[C@@H](C3=CC=CC=C3)[C@@H](C4=CC=CC=C4)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heimia Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients