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

C25H30N4O8S — CID 124895642

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

[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 124895642) has the molecular formula C25H30N4O8S and a molecular weight of 546.60 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 124895642
• Molecular Formula: C25H30N4O8S
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.18
• IUPAC Name: [(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate
• SMILES: C=CCn1c(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)nnc1-c1ccccc1
• InChI: InChI=1S/C25H30N4O8S/c1-6-12-29-23(18-10-8-7-9-11-18)27-28-25(29)38-24-20(26-14(2)30)22(36-17(5)33)21(35-16(4)32)19(37-24)13-34-15(3)31/h6-11,19-22,24H,1,12-13H2,2-5H3,(H,26,30)/t19-,20-,21+,22+,24+/m1/s1
• InChIKey: OKOBRLKGAITLQQ-NTYLBUJVSA-N
• XLogP: 1.88
• TPSA: 147.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	1.88
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'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate (CID 124895642) is [(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate is C=CCn1c(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)nnc1-c1ccccc1.

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

The InChIKey is OKOBRLKGAITLQQ-NTYLBUJVSA-N. The full InChI is InChI=1S/C25H30N4O8S/c1-6-12-29-23(18-10-8-7-9-11-18)27-28-25(29)38-24-20(26-14(2)30)22(36-17(5)33)21(35-16(4)32)19(37-24)13-34-15(3)31/h6-11,19-22,24H,1,12-13H2,2-5H3,(H,26,30)/t19-,20-,21+,22+,24+/m1/s1.

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

[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 546.60 g/mol, XLogP of 1.88, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 124895642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).