methyl (2S)-2-[(2R,3R)-2,3-dimethyloxiran-2-yl]-2-hydroxyacetate

C7H12O4 — CID 131010889

IUPACmethyl (2S)-2-[(2R,3R)-2,3-dimethyloxiran-2-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)[C@@]1(C)O[C@@H]1C
InChIInChI=1S/C7H12O4/c1-4-7(2,11-4)5(8)6(9)10-3/h4-5,8H,1-3H3/t4-,5-,7+/m1/s1
InChIKeyWLEMORFSHYPTQL-XAHCXIQSSA-N
MW160.17 g/mol
LogP-0.30
Rot. Bonds2

About methyl (2S)-2-[(2R,3R)-2,3-dimethyloxiran-2-yl]-2-hydroxyacetate

methyl (2S)-2-[(2R,3R)-2,3-dimethyloxiran-2-yl]-2-hydroxyacetate (PubChem CID 131010889) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl (2S)-2-[(2R,3R)-2,3-dimethyloxiran-2-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R,3R)-2,3-dimethyloxiran-2-yl]-2-hydroxyacetate
PubChem CID131010889
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namemethyl (2S)-2-[(2R,3R)-2,3-dimethyloxiran-2-yl]-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)[C@@]1(C)O[C@@H]1C
InChIInChI=1S/C7H12O4/c1-4-7(2,11-4)5(8)6(9)10-3/h4-5,8H,1-3H3/t4-,5-,7+/m1/s1
InChIKeyWLEMORFSHYPTQL-XAHCXIQSSA-N
XLogP-0.30
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
methyl (2R,3R)-3-amino-2,3-dihydroxypropanoate
CID 135210741
3-(2,3-dimethyloxiran-2-yl)butan-2-one
CID 24972629
methyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate
CID 79127776
methyl 2-hydroxy-2-(methoxycarbonylamino)acetate
CID 11412561
methyl (2R)-3-amino-3-cyclohexyl-2-hydroxypropanoate
CID 143700706
dimethyl 2-(4-methylcyclohexyl)propanedioate
CID 103972492
methyl 2-hydroxy-2-[[(1R,2R)-2-methylcyclopropyl]oxycarbonylamino]acetate
CID 122576102
methyl 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-hydroxyacetate
CID 79124240
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate
CID 14381476
methyl 2-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2-hydroxyacetate
CID 79123304

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R,3R)-2,3-dimethyloxiran-2-yl]-2-hydroxyacetate?
The IUPAC name of methyl (2S)-2-[(2R,3R)-2,3-dimethyloxiran-2-yl]-2-hydroxyacetate (CID 131010889) is methyl (2S)-2-[(2R,3R)-2,3-dimethyloxiran-2-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl (2S)-2-[(2R,3R)-2,3-dimethyloxiran-2-yl]-2-hydroxyacetate?
The canonical SMILES for methyl (2S)-2-[(2R,3R)-2,3-dimethyloxiran-2-yl]-2-hydroxyacetate is COC(=O)[C@@H](O)[C@@]1(C)O[C@@H]1C.
What is the InChIKey of methyl (2S)-2-[(2R,3R)-2,3-dimethyloxiran-2-yl]-2-hydroxyacetate?
The InChIKey is WLEMORFSHYPTQL-XAHCXIQSSA-N. The full InChI is InChI=1S/C7H12O4/c1-4-7(2,11-4)5(8)6(9)10-3/h4-5,8H,1-3H3/t4-,5-,7+/m1/s1.
What are the key properties of methyl (2S)-2-[(2R,3R)-2,3-dimethyloxiran-2-yl]-2-hydroxyacetate?
methyl (2S)-2-[(2R,3R)-2,3-dimethyloxiran-2-yl]-2-hydroxyacetate has a molecular weight of 160.17 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R,3R)-2,3-dimethyloxiran-2-yl]-2-hydroxyacetate is sourced from PubChem (CID 131010889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).