[(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-2-yl]methyl acetate

C33H45NO10Si — CID 71130914

About [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-2-yl]methyl acetate

[(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-2-yl]methyl acetate (PubChem CID 71130914) has the molecular formula C33H45NO10Si and a molecular weight of 643.81 g/mol. Its IUPAC name is [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-2-yl]methyl acetate
• PubChem CID: 71130914
• Molecular Formula: C33H45NO10Si
• Molecular Weight: 643.81 g/mol
• Exact Mass: 643.28
• IUPAC Name: [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O[C@H]1OCCCCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H45NO10Si/c1-22(35)34-29-31(43-25(4)38)30(42-24(3)37)28(21-41-23(2)36)44-32(29)40-20-14-13-19-33(5,6)45(39,26-15-9-7-10-16-26)27-17-11-8-12-18-27/h7-12,15-18,28-32,39H,13-14,19-21H2,1-6H3,(H,34,35)/t28?,29?,30-,31?,32+/m0/s1
• InChIKey: BTJYLPIKKNNWTQ-PCPFBRFWSA-N
• XLogP: 2.36
• TPSA: 146.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.81
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-2-yl]methyl acetate (CID 71130914) is [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-2-yl]methyl acetate is CC(=O)NC1C(OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O[C@H]1OCCCCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1.

What is the InChIKey of [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-2-yl]methyl acetate?

The InChIKey is BTJYLPIKKNNWTQ-PCPFBRFWSA-N. The full InChI is InChI=1S/C33H45NO10Si/c1-22(35)34-29-31(43-25(4)38)30(42-24(3)37)28(21-41-23(2)36)44-32(29)40-20-14-13-19-33(5,6)45(39,26-15-9-7-10-16-26)27-17-11-8-12-18-27/h7-12,15-18,28-32,39H,13-14,19-21H2,1-6H3,(H,34,35)/t28?,29?,30-,31?,32+/m0/s1.

What are the key properties of [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-2-yl]methyl acetate?

[(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-2-yl]methyl acetate has a molecular weight of 643.81 g/mol, XLogP of 2.36, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 71130914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).