[(4R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyloct-7-en-4-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate

C40H55NO5Si — CID 11342782

About [(4R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyloct-7-en-4-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate

[(4R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyloct-7-en-4-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate (PubChem CID 11342782) has the molecular formula C40H55NO5Si and a molecular weight of 657.97 g/mol. Its IUPAC name is [(4R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyloct-7-en-4-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(4R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyloct-7-en-4-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
• PubChem CID: 11342782
• Molecular Formula: C40H55NO5Si
• Molecular Weight: 657.97 g/mol
• Exact Mass: 657.38
• IUPAC Name: [(4R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyloct-7-en-4-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
• SMILES: C=C[C@@H](C)C[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H55NO5Si/c1-10-31(2)29-33(45-37(42)36(30-32-21-14-11-15-22-32)41(9)38(43)46-39(3,4)5)23-20-28-44-47(40(6,7)8,34-24-16-12-17-25-34)35-26-18-13-19-27-35/h10-19,21-22,24-27,31,33,36H,1,20,23,28-30H2,2-9H3/t31-,33-,36+/m1/s1
• InChIKey: VVDSFXCFGYDCDK-VZDRTSEESA-N
• XLogP: 7.95
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.97
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyloct-7-en-4-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?

The IUPAC name of [(4R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyloct-7-en-4-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate (CID 11342782) is [(4R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyloct-7-en-4-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate.

What is the SMILES notation for [(4R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyloct-7-en-4-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?

The canonical SMILES for [(4R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyloct-7-en-4-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate is C=C[C@@H](C)C[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of [(4R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyloct-7-en-4-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?

The InChIKey is VVDSFXCFGYDCDK-VZDRTSEESA-N. The full InChI is InChI=1S/C40H55NO5Si/c1-10-31(2)29-33(45-37(42)36(30-32-21-14-11-15-22-32)41(9)38(43)46-39(3,4)5)23-20-28-44-47(40(6,7)8,34-24-16-12-17-25-34)35-26-18-13-19-27-35/h10-19,21-22,24-27,31,33,36H,1,20,23,28-30H2,2-9H3/t31-,33-,36+/m1/s1.

What are the key properties of [(4R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyloct-7-en-4-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate?

[(4R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyloct-7-en-4-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate has a molecular weight of 657.97 g/mol, XLogP of 7.95, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6S)-1-[tert-butyl(diphenyl)silyl]oxy-6-methyloct-7-en-4-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11342782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).