(3R,6E,10R,11R)-1-benzyl-10-[tert-butyl(dimethyl)silyl]oxy-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one

C31H53NO2Si — CID 163319725

About (3R,6E,10R,11R)-1-benzyl-10-[tert-butyl(dimethyl)silyl]oxy-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one

(3R,6E,10R,11R)-1-benzyl-10-[tert-butyl(dimethyl)silyl]oxy-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one (PubChem CID 163319725) has the molecular formula C31H53NO2Si and a molecular weight of 499.86 g/mol. Its IUPAC name is (3R,6E,10R,11R)-1-benzyl-10-[tert-butyl(dimethyl)silyl]oxy-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one.

Molecular Properties

• Compound Name: (3R,6E,10R,11R)-1-benzyl-10-[tert-butyl(dimethyl)silyl]oxy-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one
• PubChem CID: 163319725
• Molecular Formula: C31H53NO2Si
• Molecular Weight: 499.86 g/mol
• Exact Mass: 499.38
• IUPAC Name: (3R,6E,10R,11R)-1-benzyl-10-[tert-butyl(dimethyl)silyl]oxy-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one
• SMILES: CC[C@@H]1CC/C=C(\C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC)CCCN(Cc2ccccc2)C1=O
• InChI: InChI=1S/C31H53NO2Si/c1-9-27-20-15-23-32(24-26-17-12-11-13-18-26)30(33)28(10-2)19-14-16-25(3)21-22-29(27)34-35(7,8)31(4,5)6/h11-13,16-18,27-29H,9-10,14-15,19-24H2,1-8H3/b25-16+/t27-,28-,29-/m1/s1
• InChIKey: HGYZFCMKKGJYKX-LVNTZZMWSA-N
• XLogP: 8.76
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.86
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6E,10R,11R)-1-benzyl-10-[tert-butyl(dimethyl)silyl]oxy-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one?

The IUPAC name of (3R,6E,10R,11R)-1-benzyl-10-[tert-butyl(dimethyl)silyl]oxy-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one (CID 163319725) is (3R,6E,10R,11R)-1-benzyl-10-[tert-butyl(dimethyl)silyl]oxy-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one.

What is the SMILES notation for (3R,6E,10R,11R)-1-benzyl-10-[tert-butyl(dimethyl)silyl]oxy-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one?

The canonical SMILES for (3R,6E,10R,11R)-1-benzyl-10-[tert-butyl(dimethyl)silyl]oxy-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one is CC[C@@H]1CC/C=C(\C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC)CCCN(Cc2ccccc2)C1=O.

What is the InChIKey of (3R,6E,10R,11R)-1-benzyl-10-[tert-butyl(dimethyl)silyl]oxy-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one?

The InChIKey is HGYZFCMKKGJYKX-LVNTZZMWSA-N. The full InChI is InChI=1S/C31H53NO2Si/c1-9-27-20-15-23-32(24-26-17-12-11-13-18-26)30(33)28(10-2)19-14-16-25(3)21-22-29(27)34-35(7,8)31(4,5)6/h11-13,16-18,27-29H,9-10,14-15,19-24H2,1-8H3/b25-16+/t27-,28-,29-/m1/s1.

What are the key properties of (3R,6E,10R,11R)-1-benzyl-10-[tert-butyl(dimethyl)silyl]oxy-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one?

(3R,6E,10R,11R)-1-benzyl-10-[tert-butyl(dimethyl)silyl]oxy-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one has a molecular weight of 499.86 g/mol, XLogP of 8.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6E,10R,11R)-1-benzyl-10-[tert-butyl(dimethyl)silyl]oxy-3,11-diethyl-7-methyl-1-azacyclotetradec-6-en-2-one is sourced from PubChem (CID 163319725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).