(2R)-2-[[(5R)-4-[[(2R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C21H34O17S — CID 59886204

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

(2R)-2-[[(5R)-4-[[(2R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 59886204) has the molecular formula C21H34O17S and a molecular weight of 590.55 g/mol. Its IUPAC name is (2R)-2-[[(5R)-4-[[(2R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(5R)-4-[[(2R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 59886204
• Molecular Formula: C21H34O17S
• Molecular Weight: 590.55 g/mol
• Exact Mass: 590.15
• IUPAC Name: (2R)-2-[[(5R)-4-[[(2R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CC1OC(CO)[C@H](O)C(CO[C@@H]2OC(C)[C@H](O)C(OS(=O)(=O)O)C2O)C1CO[C@@H]1OC(C(=O)O)=CC(O)C1O
• InChI: InChI=1S/C21H34O17S/c1-7-9(5-33-20-16(26)11(23)3-12(37-20)19(28)29)10(15(25)13(4-22)35-7)6-34-21-17(27)18(38-39(30,31)32)14(24)8(2)36-21/h3,7-11,13-18,20-27H,4-6H2,1-2H3,(H,28,29)(H,30,31,32)/t7?,8?,9?,10?,11?,13?,14-,15+,16?,17?,18?,20+,21+/m0/s1
• InChIKey: KITHOMKQSNXWQA-NALWJMNJSA-N
• XLogP: -3.91
• TPSA: 268.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	590.55
LogP ≤ 5	-3.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[(5R)-4-[[(2R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 59886204) is (2R)-2-[[(5R)-4-[[(2R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

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

The canonical SMILES for (2R)-2-[[(5R)-4-[[(2R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CC1OC(CO)[C@H](O)C(CO[C@@H]2OC(C)[C@H](O)C(OS(=O)(=O)O)C2O)C1CO[C@@H]1OC(C(=O)O)=CC(O)C1O.

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

The InChIKey is KITHOMKQSNXWQA-NALWJMNJSA-N. The full InChI is InChI=1S/C21H34O17S/c1-7-9(5-33-20-16(26)11(23)3-12(37-20)19(28)29)10(15(25)13(4-22)35-7)6-34-21-17(27)18(38-39(30,31)32)14(24)8(2)36-21/h3,7-11,13-18,20-27H,4-6H2,1-2H3,(H,28,29)(H,30,31,32)/t7?,8?,9?,10?,11?,13?,14-,15+,16?,17?,18?,20+,21+/m0/s1.

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

(2R)-2-[[(5R)-4-[[(2R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 590.55 g/mol, XLogP of -3.91, 10 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(5R)-4-[[(2R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 59886204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).