dimethyl (2S,3S)-2,3-dihydroxybutanedioate

C6H10O6 — CID 21142

IUPACdimethyl (2S,3S)-2,3-dihydroxybutanedioate
SMILESCOC(=O)[C@@H](O)[C@H](O)C(=O)OC
InChIInChI=1S/C6H10O6/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4,7-8H,1-2H3/t3-,4-/m0/s1
InChIKeyPVRATXCXJDHJJN-IMJSIDKUSA-N
MW178.14 g/mol
LogP-1.95
Rot. Bonds3

About dimethyl (2S,3S)-2,3-dihydroxybutanedioate

dimethyl (2S,3S)-2,3-dihydroxybutanedioate (PubChem CID 21142) has the molecular formula C6H10O6 and a molecular weight of 178.14 g/mol. Its IUPAC name is dimethyl (2S,3S)-2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namedimethyl (2S,3S)-2,3-dihydroxybutanedioate
PubChem CID21142
Molecular FormulaC6H10O6
Molecular Weight178.14 g/mol
Exact Mass178.05
IUPAC Namedimethyl (2S,3S)-2,3-dihydroxybutanedioate
SMILESCOC(=O)[C@@H](O)[C@H](O)C(=O)OC
InChIInChI=1S/C6H10O6/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4,7-8H,1-2H3/t3-,4-/m0/s1
InChIKeyPVRATXCXJDHJJN-IMJSIDKUSA-N
XLogP-1.95
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-1.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S)-2,3-dihydroxybutanedioate?
The IUPAC name of dimethyl (2S,3S)-2,3-dihydroxybutanedioate (CID 21142) is dimethyl (2S,3S)-2,3-dihydroxybutanedioate.
What is the SMILES notation for dimethyl (2S,3S)-2,3-dihydroxybutanedioate?
The canonical SMILES for dimethyl (2S,3S)-2,3-dihydroxybutanedioate is COC(=O)[C@@H](O)[C@H](O)C(=O)OC.
What is the InChIKey of dimethyl (2S,3S)-2,3-dihydroxybutanedioate?
The InChIKey is PVRATXCXJDHJJN-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H10O6/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4,7-8H,1-2H3/t3-,4-/m0/s1.
What are the key properties of dimethyl (2S,3S)-2,3-dihydroxybutanedioate?
dimethyl (2S,3S)-2,3-dihydroxybutanedioate has a molecular weight of 178.14 g/mol, XLogP of -1.95, 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-dihydroxybutanedioate is sourced from PubChem (CID 21142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).