(2R,3R,4S,5R,6R)-2-(2-methoxypropan-2-ylperoxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C38H44O8 — CID 102191093

About (2R,3R,4S,5R,6R)-2-(2-methoxypropan-2-ylperoxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2R,3R,4S,5R,6R)-2-(2-methoxypropan-2-ylperoxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 102191093) has the molecular formula C38H44O8 and a molecular weight of 628.76 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(2-methoxypropan-2-ylperoxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-(2-methoxypropan-2-ylperoxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• PubChem CID: 102191093
• Molecular Formula: C38H44O8
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.30
• IUPAC Name: (2R,3R,4S,5R,6R)-2-(2-methoxypropan-2-ylperoxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• SMILES: COC(C)(C)OO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C38H44O8/c1-38(2,39-3)46-45-37-36(43-27-32-22-14-7-15-23-32)35(42-26-31-20-12-6-13-21-31)34(41-25-30-18-10-5-11-19-30)33(44-37)28-40-24-29-16-8-4-9-17-29/h4-23,33-37H,24-28H2,1-3H3/t33-,34-,35+,36-,37-/m1/s1
• InChIKey: ISQCBEYZRGCENK-KHKVHWIZSA-N
• XLogP: 7.01
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(2-methoxypropan-2-ylperoxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The IUPAC name of (2R,3R,4S,5R,6R)-2-(2-methoxypropan-2-ylperoxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 102191093) is (2R,3R,4S,5R,6R)-2-(2-methoxypropan-2-ylperoxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(2-methoxypropan-2-ylperoxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-(2-methoxypropan-2-ylperoxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is COC(C)(C)OO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-(2-methoxypropan-2-ylperoxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The InChIKey is ISQCBEYZRGCENK-KHKVHWIZSA-N. The full InChI is InChI=1S/C38H44O8/c1-38(2,39-3)46-45-37-36(43-27-32-22-14-7-15-23-32)35(42-26-31-20-12-6-13-21-31)34(41-25-30-18-10-5-11-19-30)33(44-37)28-40-24-29-16-8-4-9-17-29/h4-23,33-37H,24-28H2,1-3H3/t33-,34-,35+,36-,37-/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-(2-methoxypropan-2-ylperoxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

(2R,3R,4S,5R,6R)-2-(2-methoxypropan-2-ylperoxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 628.76 g/mol, XLogP of 7.01, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-(2-methoxypropan-2-ylperoxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 102191093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).