[(3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] prop-1-en-2-yl carbonate

C31H33N3O7 — CID 10951852

About [(3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] prop-1-en-2-yl carbonate

[(3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] prop-1-en-2-yl carbonate (PubChem CID 10951852) has the molecular formula C31H33N3O7 and a molecular weight of 559.62 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] prop-1-en-2-yl carbonate.

Molecular Properties

• Compound Name: [(3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] prop-1-en-2-yl carbonate
• PubChem CID: 10951852
• Molecular Formula: C31H33N3O7
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.23
• IUPAC Name: [(3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] prop-1-en-2-yl carbonate
• SMILES: C=C(C)OC(=O)OC1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C31H33N3O7/c1-22(2)39-31(35)41-30-27(33-34-32)29(38-20-25-16-10-5-11-17-25)28(37-19-24-14-8-4-9-15-24)26(40-30)21-36-18-23-12-6-3-7-13-23/h3-17,26-30H,1,18-21H2,2H3/t26-,27-,28+,29-,30?/m1/s1
• InChIKey: VOJCBDHHYPZEPA-MPUKMYDRSA-N
• XLogP: 6.46
• TPSA: 121.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] prop-1-en-2-yl carbonate?

The IUPAC name of [(3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] prop-1-en-2-yl carbonate (CID 10951852) is [(3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] prop-1-en-2-yl carbonate.

What is the SMILES notation for [(3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] prop-1-en-2-yl carbonate?

The canonical SMILES for [(3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] prop-1-en-2-yl carbonate is C=C(C)OC(=O)OC1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-].

What is the InChIKey of [(3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] prop-1-en-2-yl carbonate?

The InChIKey is VOJCBDHHYPZEPA-MPUKMYDRSA-N. The full InChI is InChI=1S/C31H33N3O7/c1-22(2)39-31(35)41-30-27(33-34-32)29(38-20-25-16-10-5-11-17-25)28(37-19-24-14-8-4-9-15-24)26(40-30)21-36-18-23-12-6-3-7-13-23/h3-17,26-30H,1,18-21H2,2H3/t26-,27-,28+,29-,30?/m1/s1.

What are the key properties of [(3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] prop-1-en-2-yl carbonate?

[(3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] prop-1-en-2-yl carbonate has a molecular weight of 559.62 g/mol, XLogP of 6.46, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] prop-1-en-2-yl carbonate is sourced from PubChem (CID 10951852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).