(2R,3R,4S)-4-hydroxy-2-[[(1R,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate

C12H14NO15S2-3 — CID 140671868

About (2R,3R,4S)-4-hydroxy-2-[[(1R,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate

(2R,3R,4S)-4-hydroxy-2-[[(1R,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 140671868) has the molecular formula C12H14NO15S2-3 and a molecular weight of 476.37 g/mol. Its IUPAC name is (2R,3R,4S)-4-hydroxy-2-[[(1R,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: (2R,3R,4S)-4-hydroxy-2-[[(1R,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 140671868
• Molecular Formula: C12H14NO15S2-3
• Molecular Weight: 476.37 g/mol
• Exact Mass: 475.98
• IUPAC Name: (2R,3R,4S)-4-hydroxy-2-[[(1R,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: O=C([O-])C1=C[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](OC2[C@H]3CO[C@H](O3)[C@@H](NS(=O)(=O)[O-])[C@H]2O)O1
• InChI: InChI=1S/C12H17NO15S2/c14-3-1-4(10(16)17)25-12(8(3)28-30(21,22)23)27-9-5-2-24-11(26-5)6(7(9)15)13-29(18,19)20/h1,3,5-9,11-15H,2H2,(H,16,17)(H,18,19,20)(H,21,22,23)/p-3/t3-,5+,6-,7+,8+,9?,11+,12-/m0/s1
• InChIKey: LGLNICQIYWOJQW-ILLDKHNKSA-K
• XLogP: -5.90
• TPSA: 253.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.37
LogP ≤ 5	-5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-hydroxy-2-[[(1R,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of (2R,3R,4S)-4-hydroxy-2-[[(1R,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 140671868) is (2R,3R,4S)-4-hydroxy-2-[[(1R,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for (2R,3R,4S)-4-hydroxy-2-[[(1R,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for (2R,3R,4S)-4-hydroxy-2-[[(1R,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate is O=C([O-])C1=C[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](OC2[C@H]3CO[C@H](O3)[C@@H](NS(=O)(=O)[O-])[C@H]2O)O1.

What is the InChIKey of (2R,3R,4S)-4-hydroxy-2-[[(1R,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is LGLNICQIYWOJQW-ILLDKHNKSA-K. The full InChI is InChI=1S/C12H17NO15S2/c14-3-1-4(10(16)17)25-12(8(3)28-30(21,22)23)27-9-5-2-24-11(26-5)6(7(9)15)13-29(18,19)20/h1,3,5-9,11-15H,2H2,(H,16,17)(H,18,19,20)(H,21,22,23)/p-3/t3-,5+,6-,7+,8+,9?,11+,12-/m0/s1.

What are the key properties of (2R,3R,4S)-4-hydroxy-2-[[(1R,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate?

(2R,3R,4S)-4-hydroxy-2-[[(1R,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 476.37 g/mol, XLogP of -5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-4-hydroxy-2-[[(1R,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 140671868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).