(2R,3R,4R,5S,6R)-3-azido-2-[(1S,2S,3R,4S,5S,6R)-5-[(4-bromophenyl)methoxy]-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C64H66BrN3O10 — CID 11815644

About (2R,3R,4R,5S,6R)-3-azido-2-[(1S,2S,3R,4S,5S,6R)-5-[(4-bromophenyl)methoxy]-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2R,3R,4R,5S,6R)-3-azido-2-[(1S,2S,3R,4S,5S,6R)-5-[(4-bromophenyl)methoxy]-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 11815644) has the molecular formula C64H66BrN3O10 and a molecular weight of 1117.15 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-3-azido-2-[(1S,2S,3R,4S,5S,6R)-5-[(4-bromophenyl)methoxy]-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6R)-3-azido-2-[(1S,2S,3R,4S,5S,6R)-5-[(4-bromophenyl)methoxy]-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• PubChem CID: 11815644
• Molecular Formula: C64H66BrN3O10
• Molecular Weight: 1117.15 g/mol
• Exact Mass: 1115.39
• IUPAC Name: (2R,3R,4R,5S,6R)-3-azido-2-[(1S,2S,3R,4S,5S,6R)-5-[(4-bromophenyl)methoxy]-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• SMILES: C=CCO[C@@H]1[C@H](OCc2ccc(Br)cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C64H66BrN3O10/c1-2-37-70-61-59(75-44-52-33-35-53(65)36-34-52)58(73-41-49-27-15-6-16-28-49)60(74-42-50-29-17-7-18-30-50)62(76-43-51-31-19-8-20-32-51)63(61)78-64-55(67-68-66)57(72-40-48-25-13-5-14-26-48)56(71-39-47-23-11-4-12-24-47)54(77-64)45-69-38-46-21-9-3-10-22-46/h2-36,54-64H,1,37-45H2/t54-,55-,56-,57-,58+,59-,60-,61-,62+,63+,64-/m1/s1
• InChIKey: NLLJSOXIQVJKBL-PQNMCHJDSA-N
• XLogP: 12.85
• TPSA: 141.06 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.15
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-3-azido-2-[(1S,2S,3R,4S,5S,6R)-5-[(4-bromophenyl)methoxy]-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The IUPAC name of (2R,3R,4R,5S,6R)-3-azido-2-[(1S,2S,3R,4S,5S,6R)-5-[(4-bromophenyl)methoxy]-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 11815644) is (2R,3R,4R,5S,6R)-3-azido-2-[(1S,2S,3R,4S,5S,6R)-5-[(4-bromophenyl)methoxy]-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

What is the SMILES notation for (2R,3R,4R,5S,6R)-3-azido-2-[(1S,2S,3R,4S,5S,6R)-5-[(4-bromophenyl)methoxy]-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The canonical SMILES for (2R,3R,4R,5S,6R)-3-azido-2-[(1S,2S,3R,4S,5S,6R)-5-[(4-bromophenyl)methoxy]-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is C=CCO[C@@H]1[C@H](OCc2ccc(Br)cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-].

What is the InChIKey of (2R,3R,4R,5S,6R)-3-azido-2-[(1S,2S,3R,4S,5S,6R)-5-[(4-bromophenyl)methoxy]-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The InChIKey is NLLJSOXIQVJKBL-PQNMCHJDSA-N. The full InChI is InChI=1S/C64H66BrN3O10/c1-2-37-70-61-59(75-44-52-33-35-53(65)36-34-52)58(73-41-49-27-15-6-16-28-49)60(74-42-50-29-17-7-18-30-50)62(76-43-51-31-19-8-20-32-51)63(61)78-64-55(67-68-66)57(72-40-48-25-13-5-14-26-48)56(71-39-47-23-11-4-12-24-47)54(77-64)45-69-38-46-21-9-3-10-22-46/h2-36,54-64H,1,37-45H2/t54-,55-,56-,57-,58+,59-,60-,61-,62+,63+,64-/m1/s1.

What are the key properties of (2R,3R,4R,5S,6R)-3-azido-2-[(1S,2S,3R,4S,5S,6R)-5-[(4-bromophenyl)methoxy]-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

(2R,3R,4R,5S,6R)-3-azido-2-[(1S,2S,3R,4S,5S,6R)-5-[(4-bromophenyl)methoxy]-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 1117.15 g/mol, XLogP of 12.85, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6R)-3-azido-2-[(1S,2S,3R,4S,5S,6R)-5-[(4-bromophenyl)methoxy]-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 11815644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).