2-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate

C8H14O8 — CID 139960257

IUPAC2-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate
SMILESO=CCOC(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H14O8/c9-1-2-16-8(15)7(14)6(13)5(12)4(11)3-10/h1,4-7,10-14H,2-3H2
InChIKeyHNTFLHWIGNNUOA-UHFFFAOYSA-N
MW238.19 g/mol
LogP-3.84
Rot. Bonds7

About 2-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate

2-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 139960257) has the molecular formula C8H14O8 and a molecular weight of 238.19 g/mol. Its IUPAC name is 2-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Name2-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate
PubChem CID139960257
Molecular FormulaC8H14O8
Molecular Weight238.19 g/mol
Exact Mass238.07
IUPAC Name2-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate
SMILESO=CCOC(=O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H14O8/c9-1-2-16-8(15)7(14)6(13)5(12)4(11)3-10/h1,4-7,10-14H,2-3H2
InChIKeyHNTFLHWIGNNUOA-UHFFFAOYSA-N
XLogP-3.84
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 5-3.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
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
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate
CID 87421564
ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 54186591
[(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87662702
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 18600432
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139898583
2-oxoethyl 2,3-dihydroxypropanoate
CID 20759177

Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of 2-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate (CID 139960257) is 2-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for 2-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for 2-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate is O=CCOC(=O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is HNTFLHWIGNNUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O8/c9-1-2-16-8(15)7(14)6(13)5(12)4(11)3-10/h1,4-7,10-14H,2-3H2.
What are the key properties of 2-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate?
2-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 238.19 g/mol, XLogP of -3.84, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 139960257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).