dimethyl (2S,3R)-2,3-dihydroxypentanedioate

C7H12O6 — CID 132966642

IUPACdimethyl (2S,3R)-2,3-dihydroxypentanedioate
SMILESCOC(=O)C[C@@H](O)[C@H](O)C(=O)OC
InChIInChI=1S/C7H12O6/c1-12-5(9)3-4(8)6(10)7(11)13-2/h4,6,8,10H,3H2,1-2H3/t4-,6+/m1/s1
InChIKeyCTIAXCOLGTVHAR-XINAWCOVSA-N
MW192.17 g/mol
LogP-1.56
Rot. Bonds4

About dimethyl (2S,3R)-2,3-dihydroxypentanedioate

dimethyl (2S,3R)-2,3-dihydroxypentanedioate (PubChem CID 132966642) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is dimethyl (2S,3R)-2,3-dihydroxypentanedioate.

Molecular Properties

Compound Namedimethyl (2S,3R)-2,3-dihydroxypentanedioate
PubChem CID132966642
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Namedimethyl (2S,3R)-2,3-dihydroxypentanedioate
SMILESCOC(=O)C[C@@H](O)[C@H](O)C(=O)OC
InChIInChI=1S/C7H12O6/c1-12-5(9)3-4(8)6(10)7(11)13-2/h4,6,8,10H,3H2,1-2H3/t4-,6+/m1/s1
InChIKeyCTIAXCOLGTVHAR-XINAWCOVSA-N
XLogP-1.56
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
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 (2R,3S)-2,3-dihydroxypentanedioate
CID 10943312
trimethyl 1-hydroxypropane-1,2,3-tricarboxylate
CID 523522
methyl (2R,3R)-4-chloro-2,3-dihydroxybutanoate
CID 24857982
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987
dimethyl (2S,3S)-3-hydroxy-2-prop-2-enylpentanedioate
CID 10420853
dimethyl 2-phosphanylbutanedioate
CID 57266092
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
methyl 3-hydroxy-4-methylheptanoate
CID 14280456
dimethyl (2S)-2-(diethylamino)butanedioate
CID 7060831
methyl (2R,3R)-3-amino-2,3-dihydroxypropanoate
CID 135210741
methyl (2S,3R)-2,3-dihydroxydodecanoate
CID 11806949

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-2,3-dihydroxypentanedioate?
The IUPAC name of dimethyl (2S,3R)-2,3-dihydroxypentanedioate (CID 132966642) is dimethyl (2S,3R)-2,3-dihydroxypentanedioate.
What is the SMILES notation for dimethyl (2S,3R)-2,3-dihydroxypentanedioate?
The canonical SMILES for dimethyl (2S,3R)-2,3-dihydroxypentanedioate is COC(=O)C[C@@H](O)[C@H](O)C(=O)OC.
What is the InChIKey of dimethyl (2S,3R)-2,3-dihydroxypentanedioate?
The InChIKey is CTIAXCOLGTVHAR-XINAWCOVSA-N. The full InChI is InChI=1S/C7H12O6/c1-12-5(9)3-4(8)6(10)7(11)13-2/h4,6,8,10H,3H2,1-2H3/t4-,6+/m1/s1.
What are the key properties of dimethyl (2S,3R)-2,3-dihydroxypentanedioate?
dimethyl (2S,3R)-2,3-dihydroxypentanedioate has a molecular weight of 192.17 g/mol, XLogP of -1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-2,3-dihydroxypentanedioate is sourced from PubChem (CID 132966642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).