[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate

C9H14O8 — CID 22823528

IUPAC[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate
SMILESCC(=O)C(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H14O8/c1-4(12)9(16)17-6(3-11)8(15)7(14)5(13)2-10/h3,5-8,10,13-15H,2H2,1H3/t5-,6+,7+,8-/m1/s1
InChIKeyNWQTYPIVUVODGB-VGRMVHKJSA-N
MW250.20 g/mol
LogP-3.24
Rot. Bonds7

About [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate

[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate (PubChem CID 22823528) has the molecular formula C9H14O8 and a molecular weight of 250.20 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate
PubChem CID22823528
Molecular FormulaC9H14O8
Molecular Weight250.20 g/mol
Exact Mass250.07
IUPAC Name[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate
SMILESCC(=O)C(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H14O8/c1-4(12)9(16)17-6(3-11)8(15)7(14)5(13)2-10/h3,5-8,10,13-15H,2H2,1H3/t5-,6+,7+,8-/m1/s1
InChIKeyNWQTYPIVUVODGB-VGRMVHKJSA-N
XLogP-3.24
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 5-3.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate
CID 87644621
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbamate
CID 87990726
[(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
[(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate
CID 87645185
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87378544
[(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
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(3,4-dihydroxy-1-oxobutan-2-yl) acetate
CID 141209560
2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid
CID 18641746
(3S)-3-amino-4-oxo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid
CID 54323997

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate (CID 22823528) is [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate is CC(=O)C(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate?
The InChIKey is NWQTYPIVUVODGB-VGRMVHKJSA-N. The full InChI is InChI=1S/C9H14O8/c1-4(12)9(16)17-6(3-11)8(15)7(14)5(13)2-10/h3,5-8,10,13-15H,2H2,1H3/t5-,6+,7+,8-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate?
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate has a molecular weight of 250.20 g/mol, XLogP of -3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate is sourced from PubChem (CID 22823528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).