(2S,3R,4R,5R,6R)-5-chloro-2-[(2S,3S,4S,5R)-2-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol

C12H20Cl2O9 — CID 57231876

About (2S,3R,4R,5R,6R)-5-chloro-2-[(2S,3S,4S,5R)-2-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol

(2S,3R,4R,5R,6R)-5-chloro-2-[(2S,3S,4S,5R)-2-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 57231876) has the molecular formula C12H20Cl2O9 and a molecular weight of 379.19 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-5-chloro-2-[(2S,3S,4S,5R)-2-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-5-chloro-2-[(2S,3S,4S,5R)-2-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
• PubChem CID: 57231876
• Molecular Formula: C12H20Cl2O9
• Molecular Weight: 379.19 g/mol
• Exact Mass: 378.05
• IUPAC Name: (2S,3R,4R,5R,6R)-5-chloro-2-[(2S,3S,4S,5R)-2-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
• SMILES: OC[C@H]1O[C@](CCl)(O[C@@H]2O[C@H](CO)[C@H](Cl)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C12H20Cl2O9/c13-3-12(10(20)7(17)5(2-16)22-12)23-11-9(19)8(18)6(14)4(1-15)21-11/h4-11,15-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11+,12-/m1/s1
• InChIKey: ZHNOFXKPCMIXDU-NJAHPQLJSA-N
• XLogP: -2.90
• TPSA: 149.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.19
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-5-chloro-2-[(2S,3S,4S,5R)-2-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol?

The IUPAC name of (2S,3R,4R,5R,6R)-5-chloro-2-[(2S,3S,4S,5R)-2-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol (CID 57231876) is (2S,3R,4R,5R,6R)-5-chloro-2-[(2S,3S,4S,5R)-2-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol.

What is the SMILES notation for (2S,3R,4R,5R,6R)-5-chloro-2-[(2S,3S,4S,5R)-2-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol?

The canonical SMILES for (2S,3R,4R,5R,6R)-5-chloro-2-[(2S,3S,4S,5R)-2-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol is OC[C@H]1O[C@](CCl)(O[C@@H]2O[C@H](CO)[C@H](Cl)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R,4R,5R,6R)-5-chloro-2-[(2S,3S,4S,5R)-2-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol?

The InChIKey is ZHNOFXKPCMIXDU-NJAHPQLJSA-N. The full InChI is InChI=1S/C12H20Cl2O9/c13-3-12(10(20)7(17)5(2-16)22-12)23-11-9(19)8(18)6(14)4(1-15)21-11/h4-11,15-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11+,12-/m1/s1.

What are the key properties of (2S,3R,4R,5R,6R)-5-chloro-2-[(2S,3S,4S,5R)-2-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol?

(2S,3R,4R,5R,6R)-5-chloro-2-[(2S,3S,4S,5R)-2-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 379.19 g/mol, XLogP of -2.90, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6R)-5-chloro-2-[(2S,3S,4S,5R)-2-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 57231876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).