ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate

C8H14O7 — CID 131845981

IUPACethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C8H14O7/c1-2-15-8(14)7(13)6(12)5(11)4(10)3-9/h3-7,10-13H,2H2,1H3/t4-,5+,6+,7-/m0/s1
InChIKeyNIRPHDVWRAAVQW-WNJXEPBRSA-N
MW222.19 g/mol
LogP-2.81
Rot. Bonds6

About ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate

ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate (PubChem CID 131845981) has the molecular formula C8H14O7 and a molecular weight of 222.19 g/mol. Its IUPAC name is ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate.

Molecular Properties

Compound Nameethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
PubChem CID131845981
Molecular FormulaC8H14O7
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Nameethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C8H14O7/c1-2-15-8(14)7(13)6(12)5(11)4(10)3-9/h3-7,10-13H,2H2,1H3/t4-,5+,6+,7-/m0/s1
InChIKeyNIRPHDVWRAAVQW-WNJXEPBRSA-N
XLogP-2.81
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-2.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 21477324
acetyl (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87902717
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 54186591
benzyl (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 140997217
ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 161182405
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate;triethylazanium
CID 155587187
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87201536
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
butanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate
CID 87698654

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The IUPAC name of ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate (CID 131845981) is ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate.
What is the SMILES notation for ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The canonical SMILES for ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate is CCOC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O.
What is the InChIKey of ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The InChIKey is NIRPHDVWRAAVQW-WNJXEPBRSA-N. The full InChI is InChI=1S/C8H14O7/c1-2-15-8(14)7(13)6(12)5(11)4(10)3-9/h3-7,10-13H,2H2,1H3/t4-,5+,6+,7-/m0/s1.
What are the key properties of ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate has a molecular weight of 222.19 g/mol, XLogP of -2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate is sourced from PubChem (CID 131845981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).