[(2R,3S,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(sulfooxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate

C18H32O21S2 — CID 91825711

About [(2R,3S,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(sulfooxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate

[(2R,3S,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(sulfooxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 91825711) has the molecular formula C18H32O21S2 and a molecular weight of 648.57 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(sulfooxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(sulfooxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 91825711
• Molecular Formula: C18H32O21S2
• Molecular Weight: 648.57 g/mol
• Exact Mass: 648.09
• IUPAC Name: [(2R,3S,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(sulfooxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3COS(=O)(=O)O)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H32O21S2/c1-4-7(19)9(21)13(25)17(35-4)39-15-10(22)8(20)5(2-33-40(27,28)29)37-18(15)38-14-6(3-34-41(30,31)32)36-16(26)12(24)11(14)23/h4-26H,2-3H2,1H3,(H,27,28,29)(H,30,31,32)/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13-,14+,15+,16+,17-,18-/m0/s1
• InChIKey: MVDJZFQEQMGOIH-OHWKOEMOSA-N
• XLogP: -6.89
• TPSA: 335.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.57
LogP ≤ 5	-6.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(sulfooxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(2R,3S,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(sulfooxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate (CID 91825711) is [(2R,3S,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(sulfooxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(sulfooxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(sulfooxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate is C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3COS(=O)(=O)O)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(sulfooxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is MVDJZFQEQMGOIH-OHWKOEMOSA-N. The full InChI is InChI=1S/C18H32O21S2/c1-4-7(19)9(21)13(25)17(35-4)39-15-10(22)8(20)5(2-33-40(27,28)29)37-18(15)38-14-6(3-34-41(30,31)32)36-16(26)12(24)11(14)23/h4-26H,2-3H2,1H3,(H,27,28,29)(H,30,31,32)/t4-,5+,6+,7+,8-,9+,10-,11+,12+,13-,14+,15+,16+,17-,18-/m0/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(sulfooxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate?

[(2R,3S,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(sulfooxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 648.57 g/mol, XLogP of -6.89, 10 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(sulfooxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 91825711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).