4-oxo-2-sulfo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid

C10H16O12S — CID 121378712

About 4-oxo-2-sulfo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid

4-oxo-2-sulfo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid (PubChem CID 121378712) has the molecular formula C10H16O12S and a molecular weight of 360.29 g/mol. Its IUPAC name is 4-oxo-2-sulfo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-oxo-2-sulfo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid
• PubChem CID: 121378712
• Molecular Formula: C10H16O12S
• Molecular Weight: 360.29 g/mol
• Exact Mass: 360.04
• IUPAC Name: 4-oxo-2-sulfo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid
• SMILES: O=C[C@H](OC(=O)CC(C(=O)O)S(=O)(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C10H16O12S/c11-2-4(13)8(15)9(16)5(3-12)22-7(14)1-6(10(17)18)23(19,20)21/h3-6,8-9,11,13,15-16H,1-2H2,(H,17,18)(H,19,20,21)/t4-,5+,6?,8-,9-/m1/s1
• InChIKey: OUOZSZADQYHFTN-TZFKILSRSA-N
• XLogP: -4.10
• TPSA: 215.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.29
LogP ≤ 5	-4.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-sulfo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid?

The IUPAC name of 4-oxo-2-sulfo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid (CID 121378712) is 4-oxo-2-sulfo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid.

What is the SMILES notation for 4-oxo-2-sulfo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid?

The canonical SMILES for 4-oxo-2-sulfo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid is O=C[C@H](OC(=O)CC(C(=O)O)S(=O)(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of 4-oxo-2-sulfo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid?

The InChIKey is OUOZSZADQYHFTN-TZFKILSRSA-N. The full InChI is InChI=1S/C10H16O12S/c11-2-4(13)8(15)9(16)5(3-12)22-7(14)1-6(10(17)18)23(19,20)21/h3-6,8-9,11,13,15-16H,1-2H2,(H,17,18)(H,19,20,21)/t4-,5+,6?,8-,9-/m1/s1.

What are the key properties of 4-oxo-2-sulfo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid?

4-oxo-2-sulfo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid has a molecular weight of 360.29 g/mol, XLogP of -4.10, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-2-sulfo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid is sourced from PubChem (CID 121378712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).