2-[(3S,5S,6S)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid

C13H20O14S — CID 122650248

About 2-[(3S,5S,6S)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid

2-[(3S,5S,6S)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid (PubChem CID 122650248) has the molecular formula C13H20O14S and a molecular weight of 432.36 g/mol. Its IUPAC name is 2-[(3S,5S,6S)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5S,6S)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid
• PubChem CID: 122650248
• Molecular Formula: C13H20O14S
• Molecular Weight: 432.36 g/mol
• Exact Mass: 432.06
• IUPAC Name: 2-[(3S,5S,6S)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid
• SMILES: O=C[C@@H]1O[C@H](COS(=O)(=O)O)C(O[C@@H]2OC(CC(=O)O)[C@@H](O)C(O)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C13H20O14S/c14-2-5-9(18)12(6(25-5)3-24-28(21,22)23)27-13-11(20)10(19)8(17)4(26-13)1-7(15)16/h2,4-6,8-13,17-20H,1,3H2,(H,15,16)(H,21,22,23)/t4?,5-,6+,8+,9+,10?,11-,12?,13-/m0/s1
• InChIKey: KAVVDNMTDSALPT-GBOFVXMVSA-N
• XLogP: -4.20
• TPSA: 226.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	432.36
LogP ≤ 5	-4.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 2-[(3S,5S,6S)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid?

The IUPAC name of 2-[(3S,5S,6S)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid (CID 122650248) is 2-[(3S,5S,6S)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid.

What is the SMILES notation for 2-[(3S,5S,6S)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid?

The canonical SMILES for 2-[(3S,5S,6S)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid is O=C[C@@H]1O[C@H](COS(=O)(=O)O)C(O[C@@H]2OC(CC(=O)O)[C@@H](O)C(O)[C@@H]2O)[C@@H]1O.

What is the InChIKey of 2-[(3S,5S,6S)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid?

The InChIKey is KAVVDNMTDSALPT-GBOFVXMVSA-N. The full InChI is InChI=1S/C13H20O14S/c14-2-5-9(18)12(6(25-5)3-24-28(21,22)23)27-13-11(20)10(19)8(17)4(26-13)1-7(15)16/h2,4-6,8-13,17-20H,1,3H2,(H,15,16)(H,21,22,23)/t4?,5-,6+,8+,9+,10?,11-,12?,13-/m0/s1.

What are the key properties of 2-[(3S,5S,6S)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid?

2-[(3S,5S,6S)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid has a molecular weight of 432.36 g/mol, XLogP of -4.20, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5S,6S)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid is sourced from PubChem (CID 122650248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).