[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate

C31H30N2O11 — CID 3005847

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate (PubChem CID 3005847) has the molecular formula C31H30N2O11 and a molecular weight of 606.58 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate
• PubChem CID: 3005847
• Molecular Formula: C31H30N2O11
• Molecular Weight: 606.58 g/mol
• Exact Mass: 606.18
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2c(-c3ccc(C)cc3)cc(-c3ccco3)c(C#N)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C31H30N2O11/c1-16-8-10-21(11-9-16)24-13-22(25-7-6-12-39-25)23(14-32)30(38)33(24)31-29(43-20(5)37)28(42-19(4)36)27(41-18(3)35)26(44-31)15-40-17(2)34/h6-13,26-29,31H,15H2,1-5H3/t26-,27-,28+,29-,31-/m1/s1
• InChIKey: OJDBOPGTTSDXSZ-PAVKSNICSA-N
• XLogP: 3.21
• TPSA: 173.36 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.58
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate (CID 3005847) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(-c3ccc(C)cc3)cc(-c3ccco3)c(C#N)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate?

The InChIKey is OJDBOPGTTSDXSZ-PAVKSNICSA-N. The full InChI is InChI=1S/C31H30N2O11/c1-16-8-10-21(11-9-16)24-13-22(25-7-6-12-39-25)23(14-32)30(38)33(24)31-29(43-20(5)37)28(42-19(4)36)27(41-18(3)35)26(44-31)15-40-17(2)34/h6-13,26-29,31H,15H2,1-5H3/t26-,27-,28+,29-,31-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate has a molecular weight of 606.58 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 3005847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).