3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(4-methylphenyl)methyl]urea

C23H35ClN2O11 — CID 54462325

About 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(4-methylphenyl)methyl]urea

3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(4-methylphenyl)methyl]urea (PubChem CID 54462325) has the molecular formula C23H35ClN2O11 and a molecular weight of 550.99 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(4-methylphenyl)methyl]urea.

Molecular Properties

• Compound Name: 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(4-methylphenyl)methyl]urea
• PubChem CID: 54462325
• Molecular Formula: C23H35ClN2O11
• Molecular Weight: 550.99 g/mol
• Exact Mass: 550.19
• IUPAC Name: 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(4-methylphenyl)methyl]urea
• SMILES: Cc1ccc(CN(C(=O)NCCCl)C2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C23H35ClN2O11/c1-11-2-4-12(5-3-11)8-26(23(34)25-7-6-24)21-18(32)17(31)20(14(10-28)35-21)37-22-19(33)16(30)15(29)13(9-27)36-22/h2-5,13-22,27-33H,6-10H2,1H3,(H,25,34)/t13-,14-,15-,16+,17-,18-,19-,20-,21?,22-/m1/s1
• InChIKey: XCLUIKSCRATFGQ-VISPMFAPSA-N
• XLogP: -2.63
• TPSA: 201.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	550.99
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(4-methylphenyl)methyl]urea?

The IUPAC name of 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(4-methylphenyl)methyl]urea (CID 54462325) is 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(4-methylphenyl)methyl]urea.

What is the SMILES notation for 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(4-methylphenyl)methyl]urea?

The canonical SMILES for 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(4-methylphenyl)methyl]urea is Cc1ccc(CN(C(=O)NCCCl)C2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1.

What is the InChIKey of 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(4-methylphenyl)methyl]urea?

The InChIKey is XCLUIKSCRATFGQ-VISPMFAPSA-N. The full InChI is InChI=1S/C23H35ClN2O11/c1-11-2-4-12(5-3-11)8-26(23(34)25-7-6-24)21-18(32)17(31)20(14(10-28)35-21)37-22-19(33)16(30)15(29)13(9-27)36-22/h2-5,13-22,27-33H,6-10H2,1H3,(H,25,34)/t13-,14-,15-,16+,17-,18-,19-,20-,21?,22-/m1/s1.

What are the key properties of 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(4-methylphenyl)methyl]urea?

3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(4-methylphenyl)methyl]urea has a molecular weight of 550.99 g/mol, XLogP of -2.63, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-1-[(4-methylphenyl)methyl]urea is sourced from PubChem (CID 54462325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).