methyl (2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID: 11198348
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C17H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMXSVGZXCWSPEI-HOTGVXAUSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.949 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.296 |
| Compound Name | methyl (2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0710096 |
| Inchi | InChI=1S/C17H16O7/c1-22-17(21)10-3-5-13-14(7-10)23-15(8-18)16(24-13)9-2-4-11(19)12(20)6-9/h2-7,15-16,18-20H,8H2,1H3/t15-,16-/m0/s1 |
| Smiles | COC(=O)C1=CC2=C(C=C1)O[C@H]([C@@H](O2)CO)C3=CC(=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Nutans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petalostemon Gattingeri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solanum Sodomeum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stachys Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients