[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate

C19H21Cl2N3O7S — CID 155657451

About [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate

[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate (PubChem CID 155657451) has the molecular formula C19H21Cl2N3O7S and a molecular weight of 506.36 g/mol. Its IUPAC name is [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 155657451
• Molecular Formula: C19H21Cl2N3O7S
• Molecular Weight: 506.36 g/mol
• Exact Mass: 505.05
• IUPAC Name: [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](SCc2ccc(Cl)c(Cl)c2)[C@@H](OC(C)=O)C(N=[N+]=[N-])[C@H]1OC(C)=O
• InChI: InChI=1S/C19H21Cl2N3O7S/c1-9(25)28-7-15-17(29-10(2)26)16(23-24-22)18(30-11(3)27)19(31-15)32-8-12-4-5-13(20)14(21)6-12/h4-6,15-19H,7-8H2,1-3H3/t15?,16?,17-,18-,19+/m0/s1
• InChIKey: XOFGXLMSOYNVGV-KFPRQRBHSA-N
• XLogP: 4.06
• TPSA: 136.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.36
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate (CID 155657451) is [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](SCc2ccc(Cl)c(Cl)c2)[C@@H](OC(C)=O)C(N=[N+]=[N-])[C@H]1OC(C)=O.

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

The InChIKey is XOFGXLMSOYNVGV-KFPRQRBHSA-N. The full InChI is InChI=1S/C19H21Cl2N3O7S/c1-9(25)28-7-15-17(29-10(2)26)16(23-24-22)18(30-11(3)27)19(31-15)32-8-12-4-5-13(20)14(21)6-12/h4-6,15-19H,7-8H2,1-3H3/t15?,16?,17-,18-,19+/m0/s1.

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

[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 506.36 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(3,4-dichlorophenyl)methylsulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 155657451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).