dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate

C7H12O6 — CID 59873550

IUPACdimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate
SMILESCOC(=O)[C@@H](O)[C@](C)(O)C(=O)OC
InChIInChI=1S/C7H12O6/c1-7(11,6(10)13-3)4(8)5(9)12-2/h4,8,11H,1-3H3/t4-,7+/m1/s1
InChIKeyNHRQHKGYVBJHQR-FBCQKBJTSA-N
MW192.17 g/mol
LogP-1.56
Rot. Bonds3

About dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate

dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate (PubChem CID 59873550) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate.

Molecular Properties

Compound Namedimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate
PubChem CID59873550
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Namedimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate
SMILESCOC(=O)[C@@H](O)[C@](C)(O)C(=O)OC
InChIInChI=1S/C7H12O6/c1-7(11,6(10)13-3)4(8)5(9)12-2/h4,8,11H,1-3H3/t4-,7+/m1/s1
InChIKeyNHRQHKGYVBJHQR-FBCQKBJTSA-N
XLogP-1.56
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-1.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2,3-dihydroxy-2-methylbutanedioate
CID 22946220
(2S)-2,3-dihydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
CID 175112445
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657
methyl 3-fluoro-2-hydroxy-3-methylbutanoate
CID 15136874
methyl (2S,3R)-2-amino-3-hydroxy-2-methylbutanoate
CID 15609948
methyl (3S)-2-amino-3-hydroxy-2-methylbutanoate
CID 175060753
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
dimethyl 2-cyclohexyl-2,3-dihydroxybutanedioate
CID 141412517
methyl 2-amino-2,2-dihydroxyacetate
CID 123538749
methyl (2R)-3-acetamido-2-hydroxy-3-methylbutanoate
CID 102460935
2-hydroxy-2-methylpropanoic acid;methyl 2-hydroxypropanoate
CID 159015634
dimethyl 3-amino-2,2,4,4-tetramethylpentanedioate
CID 105489493

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate?
The IUPAC name of dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate (CID 59873550) is dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate.
What is the SMILES notation for dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate?
The canonical SMILES for dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate is COC(=O)[C@@H](O)[C@](C)(O)C(=O)OC.
What is the InChIKey of dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate?
The InChIKey is NHRQHKGYVBJHQR-FBCQKBJTSA-N. The full InChI is InChI=1S/C7H12O6/c1-7(11,6(10)13-3)4(8)5(9)12-2/h4,8,11H,1-3H3/t4-,7+/m1/s1.
What are the key properties of dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate?
dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate has a molecular weight of 192.17 g/mol, XLogP of -1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate is sourced from PubChem (CID 59873550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).