[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(4-methylphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate

C26H32N4O8S — CID 22696101

About [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(4-methylphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(4-methylphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 22696101) has the molecular formula C26H32N4O8S and a molecular weight of 560.63 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(4-methylphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(4-methylphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 22696101
• Molecular Formula: C26H32N4O8S
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.19
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(4-methylphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: C=CCn1c(-c2ccc(C)cc2)nn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)c1=S
• InChI: InChI=1S/C26H32N4O8S/c1-7-12-29-24(19-10-8-14(2)9-11-19)28-30(26(29)39)25-21(27-15(3)31)23(37-18(6)34)22(36-17(5)33)20(38-25)13-35-16(4)32/h7-11,20-23,25H,1,12-13H2,2-6H3,(H,27,31)/t20-,21-,22-,23-,25-/m1/s1
• InChIKey: AUZOJSMESXHGTG-BBPVLXATSA-N
• XLogP: 2.40
• TPSA: 139.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(4-methylphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(4-methylphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate (CID 22696101) is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(4-methylphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(4-methylphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(4-methylphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate is C=CCn1c(-c2ccc(C)cc2)nn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)c1=S.

What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(4-methylphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is AUZOJSMESXHGTG-BBPVLXATSA-N. The full InChI is InChI=1S/C26H32N4O8S/c1-7-12-29-24(19-10-8-14(2)9-11-19)28-30(26(29)39)25-21(27-15(3)31)23(37-18(6)34)22(36-17(5)33)20(38-25)13-35-16(4)32/h7-11,20-23,25H,1,12-13H2,2-6H3,(H,27,31)/t20-,21-,22-,23-,25-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(4-methylphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(4-methylphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 560.63 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(4-methylphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 22696101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).