[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate

C43H41Cl4F3N4O15S2 — CID 155433507

About [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate (PubChem CID 155433507) has the molecular formula C43H41Cl4F3N4O15S2 and a molecular weight of 1116.75 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate
• PubChem CID: 155433507
• Molecular Formula: C43H41Cl4F3N4O15S2
• Molecular Weight: 1116.75 g/mol
• Exact Mass: 1114.07
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](OC(C)=O)[C@@H](NC(=O)c2cc(F)c(F)c(F)c2)[C@H]1OC(C)=O
• InChI: InChI=1S/C25H22Cl2F3NO8S.C18H19Cl2N3O7S/c1-10(32)36-9-19-22(37-11(2)33)21(31-24(35)13-6-17(28)20(30)18(29)7-13)23(38-12(3)34)25(39-19)40-14-4-5-15(26)16(27)8-14;1-8(24)27-7-14-16(28-9(2)25)15(22-23-21)17(29-10(3)26)18(30-14)31-11-4-5-12(19)13(20)6-11/h4-8,19,21-23,25H,9H2,1-3H3,(H,31,35);4-6,14-18H,7H2,1-3H3/t19-,21+,22+,23-,25-;14-,15+,16+,17-,18-/m11/s1
• InChIKey: RFZDHYZUIRRWIU-ADWIOSIRSA-N
• XLogP: 8.37
• TPSA: 254.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.75
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate (CID 155433507) is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](OC(C)=O)[C@@H](NC(=O)c2cc(F)c(F)c(F)c2)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate?

The InChIKey is RFZDHYZUIRRWIU-ADWIOSIRSA-N. The full InChI is InChI=1S/C25H22Cl2F3NO8S.C18H19Cl2N3O7S/c1-10(32)36-9-19-22(37-11(2)33)21(31-24(35)13-6-17(28)20(30)18(29)7-13)23(38-12(3)34)25(39-19)40-14-4-5-15(26)16(27)8-14;1-8(24)27-7-14-16(28-9(2)25)15(22-23-21)17(29-10(3)26)18(30-14)31-11-4-5-12(19)13(20)6-11/h4-8,19,21-23,25H,9H2,1-3H3,(H,31,35);4-6,14-18H,7H2,1-3H3/t19-,21+,22+,23-,25-;14-,15+,16+,17-,18-/m11/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 1116.75 g/mol, XLogP of 8.37, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-(3,4-dichlorophenyl)sulfanyloxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-(3,4-dichlorophenyl)sulfanyl-4-[(3,4,5-trifluorobenzoyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 155433507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).