N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide

C29H32INO5 — CID 132563700

About N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide

N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide (PubChem CID 132563700) has the molecular formula C29H32INO5 and a molecular weight of 601.48 g/mol. Its IUPAC name is N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
• PubChem CID: 132563700
• Molecular Formula: C29H32INO5
• Molecular Weight: 601.48 g/mol
• Exact Mass: 601.13
• IUPAC Name: N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
• SMILES: CC(=O)N[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1I
• InChI: InChI=1S/C29H32INO5/c1-21(32)31-29-26(30)28(35-19-24-15-9-4-10-16-24)27(34-18-23-13-7-3-8-14-23)25(36-29)20-33-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3,(H,31,32)/t25-,26+,27-,28-,29+/m1/s1
• InChIKey: OCMCRNNFPPCKJQ-FOECPVOOSA-N
• XLogP: 5.04
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.48
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
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 N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide?

The IUPAC name of N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide (CID 132563700) is N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide is CC(=O)N[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1I.

What is the InChIKey of N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide?

The InChIKey is OCMCRNNFPPCKJQ-FOECPVOOSA-N. The full InChI is InChI=1S/C29H32INO5/c1-21(32)31-29-26(30)28(35-19-24-15-9-4-10-16-24)27(34-18-23-13-7-3-8-14-23)25(36-29)20-33-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3,(H,31,32)/t25-,26+,27-,28-,29+/m1/s1.

What are the key properties of N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide?

N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide has a molecular weight of 601.48 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide is sourced from PubChem (CID 132563700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).