(2R,3R,4S)-3,4-dihydroxy-2-[[(3R,4S)-3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid

C12H17NO12S — CID 10366106

About (2R,3R,4S)-3,4-dihydroxy-2-[[(3R,4S)-3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3,4-dihydroxy-2-[[(3R,4S)-3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 10366106) has the molecular formula C12H17NO12S and a molecular weight of 399.33 g/mol. Its IUPAC name is (2R,3R,4S)-3,4-dihydroxy-2-[[(3R,4S)-3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-3,4-dihydroxy-2-[[(3R,4S)-3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 10366106
• Molecular Formula: C12H17NO12S
• Molecular Weight: 399.33 g/mol
• Exact Mass: 399.05
• IUPAC Name: (2R,3R,4S)-3,4-dihydroxy-2-[[(3R,4S)-3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: O=C(O)C1=C[C@H](O)[C@@H](O)[C@H](OC2C3COC(O3)[C@@H](NS(=O)(=O)O)[C@H]2O)O1
• InChI: InChI=1S/C12H17NO12S/c14-3-1-4(10(17)18)23-12(7(3)15)25-9-5-2-22-11(24-5)6(8(9)16)13-26(19,20)21/h1,3,5-9,11-16H,2H2,(H,17,18)(H,19,20,21)/t3-,5?,6-,7+,8+,9?,11?,12-/m0/s1
• InChIKey: MHACPEWBPPIYGP-IQQXUKDLSA-N
• XLogP: -3.70
• TPSA: 201.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.33
LogP ≤ 5	-3.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3,4-dihydroxy-2-[[(3R,4S)-3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4S)-3,4-dihydroxy-2-[[(3R,4S)-3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 10366106) is (2R,3R,4S)-3,4-dihydroxy-2-[[(3R,4S)-3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-3,4-dihydroxy-2-[[(3R,4S)-3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-3,4-dihydroxy-2-[[(3R,4S)-3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid is O=C(O)C1=C[C@H](O)[C@@H](O)[C@H](OC2C3COC(O3)[C@@H](NS(=O)(=O)O)[C@H]2O)O1.

What is the InChIKey of (2R,3R,4S)-3,4-dihydroxy-2-[[(3R,4S)-3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is MHACPEWBPPIYGP-IQQXUKDLSA-N. The full InChI is InChI=1S/C12H17NO12S/c14-3-1-4(10(17)18)23-12(7(3)15)25-9-5-2-22-11(24-5)6(8(9)16)13-26(19,20)21/h1,3,5-9,11-16H,2H2,(H,17,18)(H,19,20,21)/t3-,5?,6-,7+,8+,9?,11?,12-/m0/s1.

What are the key properties of (2R,3R,4S)-3,4-dihydroxy-2-[[(3R,4S)-3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3R,4S)-3,4-dihydroxy-2-[[(3R,4S)-3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 399.33 g/mol, XLogP of -3.70, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3,4-dihydroxy-2-[[(3R,4S)-3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 10366106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).