[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(2-iodophenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate

C19H20INO8 — CID 167026800

About [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(2-iodophenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate

[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(2-iodophenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate (PubChem CID 167026800) has the molecular formula C19H20INO8 and a molecular weight of 517.27 g/mol. Its IUPAC name is [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(2-iodophenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(2-iodophenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate
• PubChem CID: 167026800
• Molecular Formula: C19H20INO8
• Molecular Weight: 517.27 g/mol
• Exact Mass: 517.02
• IUPAC Name: [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(2-iodophenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H]2N=C(c3ccccc3I)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C19H20INO8/c1-9(22)25-8-14-15(26-10(2)23)16(27-11(3)24)17-19(28-14)21-18(29-17)12-6-4-5-7-13(12)20/h4-7,14-17,19H,8H2,1-3H3/t14-,15-,16+,17-,19+/m1/s1
• InChIKey: OOSCEJILGYMWIK-ILYVXUQDSA-N
• XLogP: 1.59
• TPSA: 109.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.27
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(2-iodophenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate?

The IUPAC name of [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(2-iodophenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate (CID 167026800) is [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(2-iodophenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate.

What is the SMILES notation for [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(2-iodophenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate?

The canonical SMILES for [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(2-iodophenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2N=C(c3ccccc3I)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(2-iodophenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate?

The InChIKey is OOSCEJILGYMWIK-ILYVXUQDSA-N. The full InChI is InChI=1S/C19H20INO8/c1-9(22)25-8-14-15(26-10(2)23)16(27-11(3)24)17-19(28-14)21-18(29-17)12-6-4-5-7-13(12)20/h4-7,14-17,19H,8H2,1-3H3/t14-,15-,16+,17-,19+/m1/s1.

What are the key properties of [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(2-iodophenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate?

[(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(2-iodophenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate has a molecular weight of 517.27 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,5R,6R,7S,7aR)-6,7-diacetyloxy-2-(2-iodophenyl)-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-5-yl]methyl acetate is sourced from PubChem (CID 167026800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).