[(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1R)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate

C20H24Cl3NO8S — CID 124865374

About [(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1R)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate

[(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1R)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate (PubChem CID 124865374) has the molecular formula C20H24Cl3NO8S and a molecular weight of 544.84 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1R)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1R)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate
• PubChem CID: 124865374
• Molecular Formula: C20H24Cl3NO8S
• Molecular Weight: 544.84 g/mol
• Exact Mass: 543.03
• IUPAC Name: [(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1R)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](Sc2ccccc2)[C@H](N[C@H](O)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C20H24Cl3NO8S/c1-10(25)29-9-14-16(30-11(2)26)17(31-12(3)27)15(24-19(28)20(21,22)23)18(32-14)33-13-7-5-4-6-8-13/h4-8,14-19,24,28H,9H2,1-3H3/t14-,15+,16+,17-,18+,19+/m0/s1
• InChIKey: KOGJCNZKPPVDLZ-SWAOIJHYSA-N
• XLogP: 2.58
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.84
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1R)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1R)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate (CID 124865374) is [(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1R)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1R)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1R)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](Sc2ccccc2)[C@H](N[C@H](O)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1R)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate?

The InChIKey is KOGJCNZKPPVDLZ-SWAOIJHYSA-N. The full InChI is InChI=1S/C20H24Cl3NO8S/c1-10(25)29-9-14-16(30-11(2)26)17(31-12(3)27)15(24-19(28)20(21,22)23)18(32-14)33-13-7-5-4-6-8-13/h4-8,14-19,24,28H,9H2,1-3H3/t14-,15+,16+,17-,18+,19+/m0/s1.

What are the key properties of [(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1R)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate?

[(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1R)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate has a molecular weight of 544.84 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-phenylsulfanyl-5-[[(1R)-2,2,2-trichloro-1-hydroxyethyl]amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 124865374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).