[(2S,3R,4S,5S,6R)-4,5-bis[(2-chloroacetyl)oxy]-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] 2-chloroacetate

C31H29Cl3O9 — CID 171124699

About [(2S,3R,4S,5S,6R)-4,5-bis[(2-chloroacetyl)oxy]-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] 2-chloroacetate

[(2S,3R,4S,5S,6R)-4,5-bis[(2-chloroacetyl)oxy]-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] 2-chloroacetate (PubChem CID 171124699) has the molecular formula C31H29Cl3O9 and a molecular weight of 651.92 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,5-bis[(2-chloroacetyl)oxy]-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] 2-chloroacetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-4,5-bis[(2-chloroacetyl)oxy]-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] 2-chloroacetate
• PubChem CID: 171124699
• Molecular Formula: C31H29Cl3O9
• Molecular Weight: 651.92 g/mol
• Exact Mass: 650.09
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-bis[(2-chloroacetyl)oxy]-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] 2-chloroacetate
• SMILES: O=C(CCl)O[C@@H]1[C@H](OC(=O)CCl)[C@H](O)O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OC(=O)CCl
• InChI: InChI=1S/C31H29Cl3O9/c32-16-24(35)41-27-23(40-30(38)29(43-26(37)18-34)28(27)42-25(36)17-33)19-39-31(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23,27-30,38H,16-19H2/t23-,27+,28-,29-,30+/m0/s1
• InChIKey: VFNCIUPFICQICN-GRMZWMCQSA-N
• XLogP: 4.16
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.92
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4,5-bis[(2-chloroacetyl)oxy]-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] 2-chloroacetate?

The IUPAC name of [(2S,3R,4S,5S,6R)-4,5-bis[(2-chloroacetyl)oxy]-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] 2-chloroacetate (CID 171124699) is [(2S,3R,4S,5S,6R)-4,5-bis[(2-chloroacetyl)oxy]-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] 2-chloroacetate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-4,5-bis[(2-chloroacetyl)oxy]-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] 2-chloroacetate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-4,5-bis[(2-chloroacetyl)oxy]-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] 2-chloroacetate is O=C(CCl)O[C@@H]1[C@H](OC(=O)CCl)[C@H](O)O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OC(=O)CCl.

What is the InChIKey of [(2S,3R,4S,5S,6R)-4,5-bis[(2-chloroacetyl)oxy]-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] 2-chloroacetate?

The InChIKey is VFNCIUPFICQICN-GRMZWMCQSA-N. The full InChI is InChI=1S/C31H29Cl3O9/c32-16-24(35)41-27-23(40-30(38)29(43-26(37)18-34)28(27)42-25(36)17-33)19-39-31(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23,27-30,38H,16-19H2/t23-,27+,28-,29-,30+/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-4,5-bis[(2-chloroacetyl)oxy]-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] 2-chloroacetate?

[(2S,3R,4S,5S,6R)-4,5-bis[(2-chloroacetyl)oxy]-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] 2-chloroacetate has a molecular weight of 651.92 g/mol, XLogP of 4.16, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-4,5-bis[(2-chloroacetyl)oxy]-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] 2-chloroacetate is sourced from PubChem (CID 171124699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).