(3S)-5-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7-methoxy-2,3-dihydro-4H-1-benzopyran-4-one
PubChem CID: 53321436
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| Compound Synonyms | CHEBI:70034, CHEMBL1689287, Q27104982, (3S)-5-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7-methoxy-2,3-dihydro-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-5-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C17H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYYWWFXWFMYKJM-GFCCVEGCSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.964 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.78 |
| Compound Name | (3S)-5-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7-methoxy-2,3-dihydro-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7910027565217392 |
| Inchi | InChI=1S/C17H16O6/c1-21-10-6-13(19)16-15(7-10)23-8-12(17(16)20)11-4-3-9(18)5-14(11)22-2/h3-7,12,18-19H,8H2,1-2H3/t12-/m1/s1 |
| Smiles | COC1=CC(=C2C(=C1)OC[C@@H](C2=O)C3=C(C=C(C=C3)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Lachnophora (Plant) Rel Props:Source_db:cmaup_ingredients