methyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate

C9H16O5 — CID 10241996

IUPACmethyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate
SMILESCOC(=O)[C@H]([C@H](C)O)[C@@H](C)OC(C)=O
InChIInChI=1S/C9H16O5/c1-5(10)8(9(12)13-4)6(2)14-7(3)11/h5-6,8,10H,1-4H3/t5-,6+,8+/m0/s1
InChIKeyBAFLXRMNQYICJB-SHYZEUOFSA-N
MW204.22 g/mol
LogP0.11
Rot. Bonds4

About methyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate

methyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate (PubChem CID 10241996) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate
PubChem CID10241996
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Namemethyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate
SMILESCOC(=O)[C@H]([C@H](C)O)[C@@H](C)OC(C)=O
InChIInChI=1S/C9H16O5/c1-5(10)8(9(12)13-4)6(2)14-7(3)11/h5-6,8,10H,1-4H3/t5-,6+,8+/m0/s1
InChIKeyBAFLXRMNQYICJB-SHYZEUOFSA-N
XLogP0.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate
CID 54434658
methyl (2R,3R)-3-acetyloxy-2,3-dihydroxypropanoate
CID 15664036
methyl 3-acetyloxy-2-nitrobutanoate
CID 12572510
isocyanic acid;methyl (2S,3R)-3-acetyloxy-2-aminobutanoate
CID 88642977
(1-chloro-1-hydroxypropan-2-yl) acetate
CID 87865269
dimethyl 2-acetyloxy-3-hydroxybutanedioate
CID 538425
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
methyl 3-hydroxy-4-methyl-2-propan-2-ylpentanoate
CID 62397378
N-methoxymethanamine;propan-2-yl acetate
CID 158428721
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
3-fluorobutan-2-yl acetate
CID 15210783
methyl 2-acetyloxy-4-methylpentanoate
CID 14875689

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate?
The IUPAC name of methyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate (CID 10241996) is methyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate.
What is the SMILES notation for methyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate?
The canonical SMILES for methyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate is COC(=O)[C@H]([C@H](C)O)[C@@H](C)OC(C)=O.
What is the InChIKey of methyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate?
The InChIKey is BAFLXRMNQYICJB-SHYZEUOFSA-N. The full InChI is InChI=1S/C9H16O5/c1-5(10)8(9(12)13-4)6(2)14-7(3)11/h5-6,8,10H,1-4H3/t5-,6+,8+/m0/s1.
What are the key properties of methyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate?
methyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate has a molecular weight of 204.22 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate is sourced from PubChem (CID 10241996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).