(2S,4R)-2-[[(2R,4R,5S)-2,5-dihydroxy-4-[[(2S,4S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C22H36O24S3 — CID 91393402

About (2S,4R)-2-[[(2R,4R,5S)-2,5-dihydroxy-4-[[(2S,4S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(2S,4R)-2-[[(2R,4R,5S)-2,5-dihydroxy-4-[[(2S,4S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 91393402) has the molecular formula C22H36O24S3 and a molecular weight of 780.71 g/mol. Its IUPAC name is (2S,4R)-2-[[(2R,4R,5S)-2,5-dihydroxy-4-[[(2S,4S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-2-[[(2R,4R,5S)-2,5-dihydroxy-4-[[(2S,4S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 91393402
• Molecular Formula: C22H36O24S3
• Molecular Weight: 780.71 g/mol
• Exact Mass: 780.08
• IUPAC Name: (2S,4R)-2-[[(2R,4R,5S)-2,5-dihydroxy-4-[[(2S,4S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CC1O[C@@H](COC[C@H]2C(COC[C@@H]3OC(C(=O)O)=C[C@@H](O)C3O)[C@H](O)OC(COS(=O)(=O)O)[C@H]2O)C(OS(=O)(=O)O)[C@@H](O)[C@H]1OS(=O)(=O)O
• InChI: InChI=1S/C22H36O24S3/c1-8-19(45-48(33,34)35)18(26)20(46-49(36,37)38)15(42-8)6-39-3-9-10(22(29)44-14(16(9)24)7-41-47(30,31)32)4-40-5-13-17(25)11(23)2-12(43-13)21(27)28/h2,8-11,13-20,22-26,29H,3-7H2,1H3,(H,27,28)(H,30,31,32)(H,33,34,35)(H,36,37,38)/t8?,9-,10?,11+,13-,14?,15-,16-,17?,18-,19-,20?,22+/m0/s1
• InChIKey: PNZKTFCHNIAFOZ-OZQBPMCYSA-N
• XLogP: -5.24
• TPSA: 375.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.71
LogP ≤ 5	-5.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-2-[[(2R,4R,5S)-2,5-dihydroxy-4-[[(2S,4S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 91393402) is (2S,4R)-2-[[(2R,4R,5S)-2,5-dihydroxy-4-[[(2S,4S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

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

The canonical SMILES for (2S,4R)-2-[[(2R,4R,5S)-2,5-dihydroxy-4-[[(2S,4S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CC1O[C@@H](COC[C@H]2C(COC[C@@H]3OC(C(=O)O)=C[C@@H](O)C3O)[C@H](O)OC(COS(=O)(=O)O)[C@H]2O)C(OS(=O)(=O)O)[C@@H](O)[C@H]1OS(=O)(=O)O.

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

The InChIKey is PNZKTFCHNIAFOZ-OZQBPMCYSA-N. The full InChI is InChI=1S/C22H36O24S3/c1-8-19(45-48(33,34)35)18(26)20(46-49(36,37)38)15(42-8)6-39-3-9-10(22(29)44-14(16(9)24)7-41-47(30,31)32)4-40-5-13-17(25)11(23)2-12(43-13)21(27)28/h2,8-11,13-20,22-26,29H,3-7H2,1H3,(H,27,28)(H,30,31,32)(H,33,34,35)(H,36,37,38)/t8?,9-,10?,11+,13-,14?,15-,16-,17?,18-,19-,20?,22+/m0/s1.

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

(2S,4R)-2-[[(2R,4R,5S)-2,5-dihydroxy-4-[[(2S,4S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 780.71 g/mol, XLogP of -5.24, 16 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-2-[[(2R,4R,5S)-2,5-dihydroxy-4-[[(2S,4S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 91393402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).