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

C31H46N2O9Si — CID 58400102

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

methyl 2-[(2S,4R,5R)-3-amino-2-[(1S,2S,3R,6R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate (PubChem CID 58400102) has the molecular formula C31H46N2O9Si and a molecular weight of 618.80 g/mol. Its IUPAC name is methyl 2-[(2S,4R,5R)-3-amino-2-[(1S,2S,3R,6R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,4R,5R)-3-amino-2-[(1S,2S,3R,6R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
• PubChem CID: 58400102
• Molecular Formula: C31H46N2O9Si
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.30
• IUPAC Name: methyl 2-[(2S,4R,5R)-3-amino-2-[(1S,2S,3R,6R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
• SMILES: COC(=O)CO[C@@H]1C(N)[C@H](O[C@@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](N)CC[C@H]2O)OC(CO)[C@@H]1O
• InChI: InChI=1S/C31H46N2O9Si/c1-31(2,3)43(19-11-7-5-8-12-19,20-13-9-6-10-14-20)42-27-21(32)15-16-22(35)28(27)41-30-25(33)29(39-18-24(36)38-4)26(37)23(17-34)40-30/h5-14,21-23,25-30,34-35,37H,15-18,32-33H2,1-4H3/t21-,22-,23?,25?,26+,27+,28+,29-,30+/m1/s1
• InChIKey: YXQZHHONIQSVJT-UHJKWGPZSA-N
• XLogP: -0.24
• TPSA: 175.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.80
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(2S,4R,5R)-3-amino-2-[(1S,2S,3R,6R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate (CID 58400102) is methyl 2-[(2S,4R,5R)-3-amino-2-[(1S,2S,3R,6R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate.

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

The canonical SMILES for methyl 2-[(2S,4R,5R)-3-amino-2-[(1S,2S,3R,6R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate is COC(=O)CO[C@@H]1C(N)[C@H](O[C@@H]2[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](N)CC[C@H]2O)OC(CO)[C@@H]1O.

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

The InChIKey is YXQZHHONIQSVJT-UHJKWGPZSA-N. The full InChI is InChI=1S/C31H46N2O9Si/c1-31(2,3)43(19-11-7-5-8-12-19,20-13-9-6-10-14-20)42-27-21(32)15-16-22(35)28(27)41-30-25(33)29(39-18-24(36)38-4)26(37)23(17-34)40-30/h5-14,21-23,25-30,34-35,37H,15-18,32-33H2,1-4H3/t21-,22-,23?,25?,26+,27+,28+,29-,30+/m1/s1.

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

methyl 2-[(2S,4R,5R)-3-amino-2-[(1S,2S,3R,6R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate has a molecular weight of 618.80 g/mol, XLogP of -0.24, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,4R,5R)-3-amino-2-[(1S,2S,3R,6R)-3-amino-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate is sourced from PubChem (CID 58400102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).