[(4R,5R)-5-[(diphenyl-λ3-iodanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenyl-λ3-iodane

C31H32I2O2 — CID 154560381

About [(4R,5R)-5-[(diphenyl-λ3-iodanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenyl-λ3-iodane

[(4R,5R)-5-[(diphenyl-λ3-iodanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenyl-λ3-iodane (PubChem CID 154560381) has the molecular formula C31H32I2O2 and a molecular weight of 690.40 g/mol. Its IUPAC name is [(4R,5R)-5-[(diphenyl-λ3-iodanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenyl-λ3-iodane.

Molecular Properties

• Compound Name: [(4R,5R)-5-[(diphenyl-λ3-iodanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenyl-λ3-iodane
• PubChem CID: 154560381
• Molecular Formula: C31H32I2O2
• Molecular Weight: 690.40 g/mol
• Exact Mass: 690.05
• IUPAC Name: [(4R,5R)-5-[(diphenyl-λ3-iodanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenyl-λ3-iodane
• SMILES: CC1(C)O[C@@H](CI(c2ccccc2)c2ccccc2)[C@H](CI(c2ccccc2)c2ccccc2)O1
• InChI: InChI=1S/C31H32I2O2/c1-31(2)34-29(23-32(25-15-7-3-8-16-25)26-17-9-4-10-18-26)30(35-31)24-33(27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,29-30H,23-24H2,1-2H3/t29-,30-/m0/s1
• InChIKey: JBCVNYGFFUXXSM-KYJUHHDHSA-N
• XLogP: 8.00
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.40
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[(diphenyl-λ3-iodanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenyl-λ3-iodane?

The IUPAC name of [(4R,5R)-5-[(diphenyl-λ3-iodanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenyl-λ3-iodane (CID 154560381) is [(4R,5R)-5-[(diphenyl-λ3-iodanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenyl-λ3-iodane.

What is the SMILES notation for [(4R,5R)-5-[(diphenyl-λ3-iodanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenyl-λ3-iodane?

The canonical SMILES for [(4R,5R)-5-[(diphenyl-λ3-iodanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenyl-λ3-iodane is CC1(C)O[C@@H](CI(c2ccccc2)c2ccccc2)[C@H](CI(c2ccccc2)c2ccccc2)O1.

What is the InChIKey of [(4R,5R)-5-[(diphenyl-λ3-iodanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenyl-λ3-iodane?

The InChIKey is JBCVNYGFFUXXSM-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H32I2O2/c1-31(2)34-29(23-32(25-15-7-3-8-16-25)26-17-9-4-10-18-26)30(35-31)24-33(27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,29-30H,23-24H2,1-2H3/t29-,30-/m0/s1.

What are the key properties of [(4R,5R)-5-[(diphenyl-λ3-iodanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenyl-λ3-iodane?

[(4R,5R)-5-[(diphenyl-λ3-iodanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenyl-λ3-iodane has a molecular weight of 690.40 g/mol, XLogP of 8.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-5-[(diphenyl-λ3-iodanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenyl-λ3-iodane is sourced from PubChem (CID 154560381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).