(3R,4R)-4-(3,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)oxolan-2-one
PubChem CID: 145953416
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| Compound Synonyms | CHEMBL4167997 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-4-(3,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C16H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INTBLGPAFCIVEW-WFASDCNBSA-N |
| Fcsp3 | 0.1875 |
| Logs | -3.04 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.142 |
| Compound Name | (3R,4R)-4-(3,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.291811742857143 |
| Inchi | InChI=1S/C16H14O5/c17-11-4-1-9(2-5-11)15-12(8-21-16(15)20)10-3-6-13(18)14(19)7-10/h1-7,12,15,17-19H,8H2/t12-,15-/m0/s1 |
| Smiles | C1[C@H]([C@@H](C(=O)O1)C2=CC=C(C=C2)O)C3=CC(=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients