2-[(3S,4R,6S)-6-[(2R,3R,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]acetic acid

C21H34O21S2 — CID 88887531

About 2-[(3S,4R,6S)-6-[(2R,3R,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]acetic acid

2-[(3S,4R,6S)-6-[(2R,3R,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]acetic acid (PubChem CID 88887531) has the molecular formula C21H34O21S2 and a molecular weight of 686.62 g/mol. Its IUPAC name is 2-[(3S,4R,6S)-6-[(2R,3R,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,4R,6S)-6-[(2R,3R,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]acetic acid
• PubChem CID: 88887531
• Molecular Formula: C21H34O21S2
• Molecular Weight: 686.62 g/mol
• Exact Mass: 686.10
• IUPAC Name: 2-[(3S,4R,6S)-6-[(2R,3R,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]acetic acid
• SMILES: CO[C@@H]1C(COS(=O)(=O)O)O[C@@H](O[C@@H]2C(CC(=O)O)O[C@@H](O[C@@H]3C(O)[C@H](C=O)O[C@@H]3COS(=O)(=O)O)C(O)[C@H]2O)C(C)[C@H]1O
• InChI: InChI=1S/C21H34O21S2/c1-7-13(25)17(35-2)10(5-36-43(29,30)31)40-20(7)41-18-8(3-12(23)24)39-21(16(28)15(18)27)42-19-11(6-37-44(32,33)34)38-9(4-22)14(19)26/h4,7-11,13-21,25-28H,3,5-6H2,1-2H3,(H,23,24)(H,29,30,31)(H,32,33,34)/t7?,8?,9-,10?,11+,13+,14?,15+,16?,17+,18+,19-,20-,21-/m0/s1
• InChIKey: ISSKOCXNURATKI-CFRRWDMLSA-N
• XLogP: -4.62
• TPSA: 317.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.62
LogP ≤ 5	-4.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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,4R,6S)-6-[(2R,3R,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]acetic acid?

The IUPAC name of 2-[(3S,4R,6S)-6-[(2R,3R,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]acetic acid (CID 88887531) is 2-[(3S,4R,6S)-6-[(2R,3R,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]acetic acid.

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

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

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

The InChIKey is ISSKOCXNURATKI-CFRRWDMLSA-N. The full InChI is InChI=1S/C21H34O21S2/c1-7-13(25)17(35-2)10(5-36-43(29,30)31)40-20(7)41-18-8(3-12(23)24)39-21(16(28)15(18)27)42-19-11(6-37-44(32,33)34)38-9(4-22)14(19)26/h4,7-11,13-21,25-28H,3,5-6H2,1-2H3,(H,23,24)(H,29,30,31)(H,32,33,34)/t7?,8?,9-,10?,11+,13+,14?,15+,16?,17+,18+,19-,20-,21-/m0/s1.

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

2-[(3S,4R,6S)-6-[(2R,3R,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]acetic acid has a molecular weight of 686.62 g/mol, XLogP of -4.62, 14 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R,6S)-6-[(2R,3R,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]acetic acid is sourced from PubChem (CID 88887531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).