2-[(5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl thiohypoiodite

C36H35IO5S — CID 134570612

About 2-[(5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl thiohypoiodite

2-[(5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl thiohypoiodite (PubChem CID 134570612) has the molecular formula C36H35IO5S and a molecular weight of 706.64 g/mol. Its IUPAC name is 2-[(5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl thiohypoiodite.

Molecular Properties

• Compound Name: 2-[(5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl thiohypoiodite
• PubChem CID: 134570612
• Molecular Formula: C36H35IO5S
• Molecular Weight: 706.64 g/mol
• Exact Mass: 706.12
• IUPAC Name: 2-[(5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl thiohypoiodite
• SMILES: ISC#CC1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
• InChI: InChI=1S/C36H35IO5S/c37-43-22-21-32-34(39-24-29-15-7-2-8-16-29)36(41-26-31-19-11-4-12-20-31)35(40-25-30-17-9-3-10-18-30)33(42-32)27-38-23-28-13-5-1-6-14-28/h1-20,32-36H,23-27H2/t32?,33?,34?,35-,36?/m1/s1
• InChIKey: PZKTWIXWGKGFII-LOTNTQDISA-N
• XLogP: 7.77
• TPSA: 46.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.64
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl thiohypoiodite?

The IUPAC name of 2-[(5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl thiohypoiodite (CID 134570612) is 2-[(5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl thiohypoiodite.

What is the SMILES notation for 2-[(5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl thiohypoiodite?

The canonical SMILES for 2-[(5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl thiohypoiodite is ISC#CC1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.

What is the InChIKey of 2-[(5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl thiohypoiodite?

The InChIKey is PZKTWIXWGKGFII-LOTNTQDISA-N. The full InChI is InChI=1S/C36H35IO5S/c37-43-22-21-32-34(39-24-29-15-7-2-8-16-29)36(41-26-31-19-11-4-12-20-31)35(40-25-30-17-9-3-10-18-30)33(42-32)27-38-23-28-13-5-1-6-14-28/h1-20,32-36H,23-27H2/t32?,33?,34?,35-,36?/m1/s1.

What are the key properties of 2-[(5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl thiohypoiodite?

2-[(5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl thiohypoiodite has a molecular weight of 706.64 g/mol, XLogP of 7.77, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl thiohypoiodite is sourced from PubChem (CID 134570612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).