(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane

C28H31IO5 — CID 11330611

About (2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane

(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 11330611) has the molecular formula C28H31IO5 and a molecular weight of 574.46 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
• PubChem CID: 11330611
• Molecular Formula: C28H31IO5
• Molecular Weight: 574.46 g/mol
• Exact Mass: 574.12
• IUPAC Name: (2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
• SMILES: CO[C@H]1O[C@H](CI)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C28H31IO5/c1-30-28-27(33-20-23-15-9-4-10-16-23)26(32-19-22-13-7-3-8-14-22)25(24(17-29)34-28)31-18-21-11-5-2-6-12-21/h2-16,24-28H,17-20H2,1H3/t24-,25+,26+,27-,28+/m1/s1
• InChIKey: ZONZORQBUQHJKK-JYIVOWJTSA-N
• XLogP: 5.55
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.46
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane?

The IUPAC name of (2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane (CID 11330611) is (2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane.

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

The canonical SMILES for (2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane is CO[C@H]1O[C@H](CI)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

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

The InChIKey is ZONZORQBUQHJKK-JYIVOWJTSA-N. The full InChI is InChI=1S/C28H31IO5/c1-30-28-27(33-20-23-15-9-4-10-16-23)26(32-19-22-13-7-3-8-14-22)25(24(17-29)34-28)31-18-21-11-5-2-6-12-21/h2-16,24-28H,17-20H2,1H3/t24-,25+,26+,27-,28+/m1/s1.

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

(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 574.46 g/mol, XLogP of 5.55, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 11330611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).