methyl 2-[(4R,5R)-3-amino-2-[(1S,2S,3R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate

C31H46N2O8Si — CID 58400107

About methyl 2-[(4R,5R)-3-amino-2-[(1S,2S,3R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate

methyl 2-[(4R,5R)-3-amino-2-[(1S,2S,3R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate (PubChem CID 58400107) has the molecular formula C31H46N2O8Si and a molecular weight of 602.80 g/mol. Its IUPAC name is methyl 2-[(4R,5R)-3-amino-2-[(1S,2S,3R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate.

Molecular Properties

• Compound Name: methyl 2-[(4R,5R)-3-amino-2-[(1S,2S,3R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
• PubChem CID: 58400107
• Molecular Formula: C31H46N2O8Si
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.30
• IUPAC Name: methyl 2-[(4R,5R)-3-amino-2-[(1S,2S,3R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
• SMILES: COC(=O)CO[C@@H]1C(N)C(O[C@H]2CCC[C@@H](N)[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(CO)[C@@H]1O
• InChI: InChI=1S/C31H46N2O8Si/c1-31(2,3)42(20-12-7-5-8-13-20,21-14-9-6-10-15-21)41-28-22(32)16-11-17-23(28)39-30-26(33)29(38-19-25(35)37-4)27(36)24(18-34)40-30/h5-10,12-15,22-24,26-30,34,36H,11,16-19,32-33H2,1-4H3/t22-,23+,24?,26?,27+,28+,29-,30?/m1/s1
• InChIKey: YYRNJWYXMSIOJR-BPTQBARISA-N
• XLogP: 0.79
• TPSA: 155.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.80
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R,5R)-3-amino-2-[(1S,2S,3R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate?

The IUPAC name of methyl 2-[(4R,5R)-3-amino-2-[(1S,2S,3R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate (CID 58400107) is methyl 2-[(4R,5R)-3-amino-2-[(1S,2S,3R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate.

What is the SMILES notation for methyl 2-[(4R,5R)-3-amino-2-[(1S,2S,3R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate?

The canonical SMILES for methyl 2-[(4R,5R)-3-amino-2-[(1S,2S,3R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate is COC(=O)CO[C@@H]1C(N)C(O[C@H]2CCC[C@@H](N)[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(CO)[C@@H]1O.

What is the InChIKey of methyl 2-[(4R,5R)-3-amino-2-[(1S,2S,3R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate?

The InChIKey is YYRNJWYXMSIOJR-BPTQBARISA-N. The full InChI is InChI=1S/C31H46N2O8Si/c1-31(2,3)42(20-12-7-5-8-13-20,21-14-9-6-10-15-21)41-28-22(32)16-11-17-23(28)39-30-26(33)29(38-19-25(35)37-4)27(36)24(18-34)40-30/h5-10,12-15,22-24,26-30,34,36H,11,16-19,32-33H2,1-4H3/t22-,23+,24?,26?,27+,28+,29-,30?/m1/s1.

What are the key properties of methyl 2-[(4R,5R)-3-amino-2-[(1S,2S,3R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate?

methyl 2-[(4R,5R)-3-amino-2-[(1S,2S,3R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate has a molecular weight of 602.80 g/mol, XLogP of 0.79, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4R,5R)-3-amino-2-[(1S,2S,3R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate is sourced from PubChem (CID 58400107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).