[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-nitrobenzoate

C33H31NO9 — CID 11261767

About [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-nitrobenzoate

[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-nitrobenzoate (PubChem CID 11261767) has the molecular formula C33H31NO9 and a molecular weight of 585.61 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-nitrobenzoate
• PubChem CID: 11261767
• Molecular Formula: C33H31NO9
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.20
• IUPAC Name: [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-nitrobenzoate
• SMILES: CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1O
• InChI: InChI=1S/C33H31NO9/c1-40-32-29(36)30(43-31(37)22-17-19-26(20-18-22)34(38)39)28(35)27(42-32)21-41-33(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,27-30,32,35-36H,21H2,1H3/t27-,28-,29-,30+,32+/m1/s1
• InChIKey: MWYMEMFGVZEJBV-LPSMZVTISA-N
• XLogP: 4.22
• TPSA: 137.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-nitrobenzoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-nitrobenzoate (CID 11261767) is [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-nitrobenzoate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-nitrobenzoate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-nitrobenzoate is CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1O.

What is the InChIKey of [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-nitrobenzoate?

The InChIKey is MWYMEMFGVZEJBV-LPSMZVTISA-N. The full InChI is InChI=1S/C33H31NO9/c1-40-32-29(36)30(43-31(37)22-17-19-26(20-18-22)34(38)39)28(35)27(42-32)21-41-33(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,27-30,32,35-36H,21H2,1H3/t27-,28-,29-,30+,32+/m1/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-nitrobenzoate?

[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-nitrobenzoate has a molecular weight of 585.61 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-nitrobenzoate is sourced from PubChem (CID 11261767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).