(2S)-2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-methoxy-1-benzofuran-3-one
PubChem CID: 101767761
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-methoxy-1-benzofuran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C16H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQTGAKWQIFFPQX-INIZCTEOSA-N |
| Fcsp3 | 0.1875 |
| Logs | -2.856 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.945 |
| Compound Name | (2S)-2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-methoxy-1-benzofuran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1545847636363638 |
| Inchi | InChI=1S/C16H14O6/c1-21-12-6-11(18)7-13-14(12)15(19)16(20,22-13)8-9-2-4-10(17)5-3-9/h2-7,17-18,20H,8H2,1H3/t16-/m0/s1 |
| Smiles | COC1=CC(=CC2=C1C(=O)[C@@](O2)(CC3=CC=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients