[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[[4-(2-methoxyiminoethoxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate

C31H34N2O11 — CID 131732776

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[[4-(2-methoxyiminoethoxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[[4-(2-methoxyiminoethoxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 131732776) has the molecular formula C31H34N2O11 and a molecular weight of 610.62 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[[4-(2-methoxyiminoethoxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[[4-(2-methoxyiminoethoxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 131732776
• Molecular Formula: C31H34N2O11
• Molecular Weight: 610.62 g/mol
• Exact Mass: 610.22
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[[4-(2-methoxyiminoethoxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
• SMILES: CON=CCOc1ccc(Cc2cc([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2C#N)cc1
• InChI: InChI=1S/C31H34N2O11/c1-18(34)40-17-27-29(41-19(2)35)31(43-21(4)37)30(42-20(3)36)28(44-27)23-8-9-24(16-32)25(15-23)14-22-6-10-26(11-7-22)39-13-12-33-38-5/h6-12,15,27-31H,13-14,17H2,1-5H3/t27-,28+,29-,30+,31+/m1/s1
• InChIKey: GEMUADDGSVZFKC-WUWJBHAQSA-N
• XLogP: 2.96
• TPSA: 169.04 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.62
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[[4-(2-methoxyiminoethoxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[[4-(2-methoxyiminoethoxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate (CID 131732776) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[[4-(2-methoxyiminoethoxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[[4-(2-methoxyiminoethoxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[[4-(2-methoxyiminoethoxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate is CON=CCOc1ccc(Cc2cc([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2C#N)cc1.

What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[[4-(2-methoxyiminoethoxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

The InChIKey is GEMUADDGSVZFKC-WUWJBHAQSA-N. The full InChI is InChI=1S/C31H34N2O11/c1-18(34)40-17-27-29(41-19(2)35)31(43-21(4)37)30(42-20(3)36)28(44-27)23-8-9-24(16-32)25(15-23)14-22-6-10-26(11-7-22)39-13-12-33-38-5/h6-12,15,27-31H,13-14,17H2,1-5H3/t27-,28+,29-,30+,31+/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[[4-(2-methoxyiminoethoxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[[4-(2-methoxyiminoethoxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 610.62 g/mol, XLogP of 2.96, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-cyano-3-[[4-(2-methoxyiminoethoxy)phenyl]methyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 131732776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).