2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4-hydroxy-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid

C22H36O16S — CID 59069044

About 2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4-hydroxy-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid

2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4-hydroxy-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 59069044) has the molecular formula C22H36O16S and a molecular weight of 588.58 g/mol. Its IUPAC name is 2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4-hydroxy-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4-hydroxy-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 59069044
• Molecular Formula: C22H36O16S
• Molecular Weight: 588.58 g/mol
• Exact Mass: 588.17
• IUPAC Name: 2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4-hydroxy-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CC1OC(COCC2C(COC3OC(C(=O)O)=CC(O)C3C)COC(CO)C2O)C(O)C(OS(=O)(=O)O)C1O
• InChI: InChI=1S/C22H36O16S/c1-9-13(24)3-14(21(28)29)37-22(9)35-6-11-5-34-15(4-23)18(26)12(11)7-33-8-16-19(27)20(38-39(30,31)32)17(25)10(2)36-16/h3,9-13,15-20,22-27H,4-8H2,1-2H3,(H,28,29)(H,30,31,32)
• InChIKey: HSZTWGJBBAZWBI-UHFFFAOYSA-N
• XLogP: -2.98
• TPSA: 248.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4-hydroxy-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of 2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4-hydroxy-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 59069044) is 2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4-hydroxy-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for 2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4-hydroxy-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for 2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4-hydroxy-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid is CC1OC(COCC2C(COC3OC(C(=O)O)=CC(O)C3C)COC(CO)C2O)C(O)C(OS(=O)(=O)O)C1O.

What is the InChIKey of 2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4-hydroxy-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is HSZTWGJBBAZWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O16S/c1-9-13(24)3-14(21(28)29)37-22(9)35-6-11-5-34-15(4-23)18(26)12(11)7-33-8-16-19(27)20(38-39(30,31)32)17(25)10(2)36-16/h3,9-13,15-20,22-27H,4-8H2,1-2H3,(H,28,29)(H,30,31,32).

What are the key properties of 2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4-hydroxy-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid?

2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4-hydroxy-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 588.58 g/mol, XLogP of -2.98, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4-hydroxy-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 59069044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).