diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate

C10H18O6 — CID 134885080

IUPACdiethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate
SMILESCCOC(=O)[C@H](CO)[C@@H](CO)C(=O)OCC
InChIInChI=1S/C10H18O6/c1-3-15-9(13)7(5-11)8(6-12)10(14)16-4-2/h7-8,11-12H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyCQVBXAPKGBDCPP-HTQZYQBOSA-N
MW234.25 g/mol
LogP-0.67
Rot. Bonds7

About diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate

diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate (PubChem CID 134885080) has the molecular formula C10H18O6 and a molecular weight of 234.25 g/mol. Its IUPAC name is diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate.

Molecular Properties

Compound Namediethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate
PubChem CID134885080
Molecular FormulaC10H18O6
Molecular Weight234.25 g/mol
Exact Mass234.11
IUPAC Namediethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate
SMILESCCOC(=O)[C@H](CO)[C@@H](CO)C(=O)OCC
InChIInChI=1S/C10H18O6/c1-3-15-9(13)7(5-11)8(6-12)10(14)16-4-2/h7-8,11-12H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyCQVBXAPKGBDCPP-HTQZYQBOSA-N
XLogP-0.67
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R,3S)-3-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate
CID 11790320
ethyl 3-hydroxy-2-methoxypropanoate
CID 152667160
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
triethyl butane-1,1,2-tricarboxylate
CID 21331229
ethyl 2-acetyloxy-3-hydroxypropanoate
CID 88644525
diethyl 2-(iodomethyl)propanedioate
CID 71339629
ethyl 3-amino-2-ethylbutanoate
CID 123616344
ethyl 3,5-dihydroxy-2-propylpentanoate
CID 89428861
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
ethyl 2,3-dimethylpentanoate
CID 55255239

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate?
The IUPAC name of diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate (CID 134885080) is diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate.
What is the SMILES notation for diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate?
The canonical SMILES for diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate is CCOC(=O)[C@H](CO)[C@@H](CO)C(=O)OCC.
What is the InChIKey of diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate?
The InChIKey is CQVBXAPKGBDCPP-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H18O6/c1-3-15-9(13)7(5-11)8(6-12)10(14)16-4-2/h7-8,11-12H,3-6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate?
diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate has a molecular weight of 234.25 g/mol, XLogP of -0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate is sourced from PubChem (CID 134885080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).