[(3R,4S,6R)-3,5-diacetyloxy-6-(3,3-difluorocyclohexyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

C26H28F5N3O7S — CID 122468066

About [(3R,4S,6R)-3,5-diacetyloxy-6-(3,3-difluorocyclohexyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate

[(3R,4S,6R)-3,5-diacetyloxy-6-(3,3-difluorocyclohexyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 122468066) has the molecular formula C26H28F5N3O7S and a molecular weight of 621.58 g/mol. Its IUPAC name is [(3R,4S,6R)-3,5-diacetyloxy-6-(3,3-difluorocyclohexyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-3,5-diacetyloxy-6-(3,3-difluorocyclohexyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 122468066
• Molecular Formula: C26H28F5N3O7S
• Molecular Weight: 621.58 g/mol
• Exact Mass: 621.16
• IUPAC Name: [(3R,4S,6R)-3,5-diacetyloxy-6-(3,3-difluorocyclohexyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](SC2CCCC(F)(F)C2)C(OC(C)=O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O
• InChI: InChI=1S/C26H28F5N3O7S/c1-12(35)38-11-20-23(39-13(2)36)22(34-10-19(32-33-34)15-7-17(27)21(29)18(28)8-15)24(40-14(3)37)25(41-20)42-16-5-4-6-26(30,31)9-16/h7-8,10,16,20,22-25H,4-6,9,11H2,1-3H3/t16?,20?,22-,23-,24?,25+/m0/s1
• InChIKey: PUBUNKJJWIWZLX-LUTMSHDJSA-N
• XLogP: 4.37
• TPSA: 118.84 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.58
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3R,4S,6R)-3,5-diacetyloxy-6-(3,3-difluorocyclohexyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate (CID 122468066) is [(3R,4S,6R)-3,5-diacetyloxy-6-(3,3-difluorocyclohexyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(3R,4S,6R)-3,5-diacetyloxy-6-(3,3-difluorocyclohexyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](SC2CCCC(F)(F)C2)C(OC(C)=O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O.

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

The InChIKey is PUBUNKJJWIWZLX-LUTMSHDJSA-N. The full InChI is InChI=1S/C26H28F5N3O7S/c1-12(35)38-11-20-23(39-13(2)36)22(34-10-19(32-33-34)15-7-17(27)21(29)18(28)8-15)24(40-14(3)37)25(41-20)42-16-5-4-6-26(30,31)9-16/h7-8,10,16,20,22-25H,4-6,9,11H2,1-3H3/t16?,20?,22-,23-,24?,25+/m0/s1.

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

[(3R,4S,6R)-3,5-diacetyloxy-6-(3,3-difluorocyclohexyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 621.58 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-3,5-diacetyloxy-6-(3,3-difluorocyclohexyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 122468066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).