(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutanoyloxy)hexanoic acid

C10H16O9 — CID 87562113

IUPAC(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutanoyloxy)hexanoic acid
SMILESCCC(=O)C(=O)O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C10H16O9/c1-2-4(12)10(18)19-8(9(16)17)7(15)6(14)5(13)3-11/h5-8,11,13-15H,2-3H2,1H3,(H,16,17)/t5-,6+,7+,8-/m1/s1
InChIKeyWPEXKWIXLLOPBL-VGRMVHKJSA-N
MW280.23 g/mol
LogP-2.96
Rot. Bonds8

About (2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutanoyloxy)hexanoic acid

(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutanoyloxy)hexanoic acid (PubChem CID 87562113) has the molecular formula C10H16O9 and a molecular weight of 280.23 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutanoyloxy)hexanoic acid.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutanoyloxy)hexanoic acid
PubChem CID87562113
Molecular FormulaC10H16O9
Molecular Weight280.23 g/mol
Exact Mass280.08
IUPAC Name(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutanoyloxy)hexanoic acid
SMILESCCC(=O)C(=O)O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C10H16O9/c1-2-4(12)10(18)19-8(9(16)17)7(15)6(14)5(13)3-11/h5-8,11,13-15H,2-3H2,1H3,(H,16,17)/t5-,6+,7+,8-/m1/s1
InChIKeyWPEXKWIXLLOPBL-VGRMVHKJSA-N
XLogP-2.96
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 5-2.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 25051954
(2R,3S,4S,5R)-2-(2-aminobutanoyloxy)-3,4,5,6-tetrahydroxyhexanoic acid
CID 87662117
(2R,3S,4R,5R)-2-(5-carboxy-3-oxopentanoyl)oxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 91192221
2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid
CID 87421563
(2R,3R,4R)-3,4,5-trihydroxy-2-[(2S,3R)-2,3,4-trihydroxybutanoyl]oxypentanoic acid
CID 90765048
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(2R,3R)-2,3-di(dodecanoyloxy)-4-oxo-4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]butanoic acid
CID 46927640
butanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 122613100
(2R,3S,4R,5R)-3-(4-carboxy-2-oxobutanoyl)oxy-4,5,6-trihydroxy-2-octadecanoyloxyhexanoic acid
CID 131964036
(2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 91005369
[(4R,5S,6R,7R)-5,6,7,8-tetrahydroxy-3-oxooctan-4-yl] hexadecanoate
CID 54074937
sodium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydrogen carbonate
CID 86586928

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutanoyloxy)hexanoic acid?
The IUPAC name of (2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutanoyloxy)hexanoic acid (CID 87562113) is (2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutanoyloxy)hexanoic acid.
What is the SMILES notation for (2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutanoyloxy)hexanoic acid?
The canonical SMILES for (2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutanoyloxy)hexanoic acid is CCC(=O)C(=O)O[C@@H](C(=O)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-2-(2-oxobutanoyloxy)hexanoic acid?
The InChIKey is WPEXKWIXLLOPBL-VGRMVHKJSA-N. The full InChI is InChI=1S/C10H16O9/c1-2-4(12)10(18)19-8(9(16)17)7(15)6(14)5(13)3-11/h5-8,11,13-15H,2-3H2,1H3,(H,16,17)/t5-,6+,7+,8-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutanoyloxy)hexanoic acid?
(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutanoyloxy)hexanoic acid has a molecular weight of 280.23 g/mol, XLogP of -2.96, 8 rotatable bonds, 5 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-2-(2-oxobutanoyloxy)hexanoic acid is sourced from PubChem (CID 87562113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).