4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid

C10H16O9 — CID 54181846

IUPAC4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid
SMILESO=C(O)CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H16O9/c11-3-5(12)9(17)10(18)6(13)4-19-8(16)2-1-7(14)15/h5,9-12,17-18H,1-4H2,(H,14,15)/t5-,9-,10-/m1/s1
InChIKeyPCJBSRAJBIZRTP-UAINPKIQSA-N
MW280.23 g/mol
LogP-2.96
Rot. Bonds9

About 4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid

4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid (PubChem CID 54181846) has the molecular formula C10H16O9 and a molecular weight of 280.23 g/mol. Its IUPAC name is 4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid
PubChem CID54181846
Molecular FormulaC10H16O9
Molecular Weight280.23 g/mol
Exact Mass280.08
IUPAC Name4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid
SMILESO=C(O)CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H16O9/c11-3-5(12)9(17)10(18)6(13)4-19-8(16)2-1-7(14)15/h5,9-12,17-18H,1-4H2,(H,14,15)/t5-,9-,10-/m1/s1
InChIKeyPCJBSRAJBIZRTP-UAINPKIQSA-N
XLogP-2.96
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
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

Analyze 4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid with MolForge

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Related Compounds

[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] pentanoate
CID 87655111
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dodecanoate
CID 87072679
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-hydroxybutanoate
CID 87838346
2-oxopentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide
CID 175889338
[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate
CID 91456041
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] 3-dodecylheptadecanoate
CID 87784517
carbamic acid;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174808782
5-oxo-5-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentoxy]pentanoic acid
CID 87196720
4-(3-hydroxy-4-methyl-2-oxopent-4-enoxy)-4-oxobutanoic acid
CID 57146164
[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] 6,6-diaminohexanoate
CID 91359015
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid?
The IUPAC name of 4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid (CID 54181846) is 4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid?
The canonical SMILES for 4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid is O=C(O)CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid?
The InChIKey is PCJBSRAJBIZRTP-UAINPKIQSA-N. The full InChI is InChI=1S/C10H16O9/c11-3-5(12)9(17)10(18)6(13)4-19-8(16)2-1-7(14)15/h5,9-12,17-18H,1-4H2,(H,14,15)/t5-,9-,10-/m1/s1.
What are the key properties of 4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid?
4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid has a molecular weight of 280.23 g/mol, XLogP of -2.96, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid is sourced from PubChem (CID 54181846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).