(3S)-2-methylbutane-1,2,3,4-tetrol
PubChem CID: 53481015
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| Compound Synonyms | 3-Methylerythritol, (3S)-2-methylbutane-1,2,3,4-tetrol, (2R,3S)-2-methyl-1,2,3,4-Butanetetrol, [S-(R,S)]-2-methyl-1,2,3,4-Butanetetrol |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 85.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-2-methylbutane-1,2,3,4-tetrol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Xlogp | -2.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C5H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGVJFBSSLICXEM-ROLXFIACSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.31 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | -1.717 |
| Synonyms | (2R,3S)-2-Methyl-1,2,3,4-butanetetrol, 2-C-Methyl-D-erythritol, 2-C-Methylerythritol, 3-Methylerythritol, [S-(R,S)]-2-Methyl-1,2,3,4-butanetetrol, 3-C-Methylerythritol, 2-Methylerythritol |
| Compound Name | (3S)-2-methylbutane-1,2,3,4-tetrol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 136.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | 0.8935886 |
| Inchi | InChI=1S/C5H12O4/c1-5(9,3-7)4(8)2-6/h4,6-9H,2-3H2,1H3/t4-,5?/m0/s1 |
| Smiles | CC(CO)([C@H](CO)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sugar alcohols |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients