[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-pyridinyl]oxan-2-yl]methyl acetate

C33H32N2O10S — CID 96582610

About [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-pyridinyl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-pyridinyl]oxan-2-yl]methyl acetate (PubChem CID 96582610) has the molecular formula C33H32N2O10S and a molecular weight of 648.69 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-pyridinyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-pyridinyl]oxan-2-yl]methyl acetate
• PubChem CID: 96582610
• Molecular Formula: C33H32N2O10S
• Molecular Weight: 648.69 g/mol
• Exact Mass: 648.18
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-pyridinyl]oxan-2-yl]methyl acetate
• SMILES: COc1ccc(-c2cc(-c3ccccc3)n([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c(=S)c2C#N)cc1
• InChI: InChI=1S/C33H32N2O10S/c1-18(36)41-17-28-29(42-19(2)37)30(43-20(3)38)31(44-21(4)39)32(45-28)35-27(23-9-7-6-8-10-23)15-25(26(16-34)33(35)46)22-11-13-24(40-5)14-12-22/h6-15,28-32H,17H2,1-5H3/t28-,29-,30+,31+,32-/m1/s1
• InChIKey: CTPGLRSMEZXAFK-DSSMMGBBSA-N
• XLogP: 4.69
• TPSA: 152.38 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.69
LogP ≤ 5	4.69
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-pyridinyl]oxan-2-yl]methyl acetate (CID 96582610) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-pyridinyl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-pyridinyl]oxan-2-yl]methyl acetate is COc1ccc(-c2cc(-c3ccccc3)n([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c(=S)c2C#N)cc1.

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

The InChIKey is CTPGLRSMEZXAFK-DSSMMGBBSA-N. The full InChI is InChI=1S/C33H32N2O10S/c1-18(36)41-17-28-29(42-19(2)37)30(43-20(3)38)31(44-21(4)39)32(45-28)35-27(23-9-7-6-8-10-23)15-25(26(16-34)33(35)46)22-11-13-24(40-5)14-12-22/h6-15,28-32H,17H2,1-5H3/t28-,29-,30+,31+,32-/m1/s1.

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

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-pyridinyl]oxan-2-yl]methyl acetate has a molecular weight of 648.69 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-pyridinyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 96582610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).