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

C12H18Cl3IO7 — CID 14558770

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

(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5R)-2,5-bis(chloromethyl)-3-hydroxy-4-iodooxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 14558770) has the molecular formula C12H18Cl3IO7 and a molecular weight of 507.53 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5R)-2,5-bis(chloromethyl)-3-hydroxy-4-iodooxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5R)-2,5-bis(chloromethyl)-3-hydroxy-4-iodooxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
• PubChem CID: 14558770
• Molecular Formula: C12H18Cl3IO7
• Molecular Weight: 507.53 g/mol
• Exact Mass: 505.92
• IUPAC Name: (2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5R)-2,5-bis(chloromethyl)-3-hydroxy-4-iodooxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol
• SMILES: OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](I)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl
• InChI: InChI=1S/C12H18Cl3IO7/c13-1-4-7(16)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-17)21-11/h4-11,17-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1
• InChIKey: BPICFHYOPYWBFS-QBMZZYIRSA-N
• XLogP: -0.21
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5R)-2,5-bis(chloromethyl)-3-hydroxy-4-iodooxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol (CID 14558770) is (2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5R)-2,5-bis(chloromethyl)-3-hydroxy-4-iodooxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol.

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

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

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

The InChIKey is BPICFHYOPYWBFS-QBMZZYIRSA-N. The full InChI is InChI=1S/C12H18Cl3IO7/c13-1-4-7(16)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-17)21-11/h4-11,17-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1.

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

(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5R)-2,5-bis(chloromethyl)-3-hydroxy-4-iodooxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 507.53 g/mol, XLogP of -0.21, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5R)-2,5-bis(chloromethyl)-3-hydroxy-4-iodooxolan-2-yl]oxy-5-chloro-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 14558770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).