methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate

C31H37NO5Si — CID 59396022

About methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate

methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate (PubChem CID 59396022) has the molecular formula C31H37NO5Si and a molecular weight of 531.73 g/mol. Its IUPAC name is methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate.

Molecular Properties

• Compound Name: methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
• PubChem CID: 59396022
• Molecular Formula: C31H37NO5Si
• Molecular Weight: 531.73 g/mol
• Exact Mass: 531.24
• IUPAC Name: methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
• SMILES: COC(=O)/C=C\C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H37NO5Si/c1-31(2,3)38(27-18-10-6-11-19-27,28-20-12-7-13-21-28)37-24-26(17-14-22-29(33)35-4)32-30(34)36-23-25-15-8-5-9-16-25/h5-16,18-22,26H,17,23-24H2,1-4H3,(H,32,34)/b22-14-/t26-/m0/s1
• InChIKey: RZGJCXCDWDZFNX-FLHQCDKJSA-N
• XLogP: 4.98
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.73
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate?

The IUPAC name of methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate (CID 59396022) is methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate.

What is the SMILES notation for methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate?

The canonical SMILES for methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate is COC(=O)/C=C\C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OCc1ccccc1.

What is the InChIKey of methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate?

The InChIKey is RZGJCXCDWDZFNX-FLHQCDKJSA-N. The full InChI is InChI=1S/C31H37NO5Si/c1-31(2,3)38(27-18-10-6-11-19-27,28-20-12-7-13-21-28)37-24-26(17-14-22-29(33)35-4)32-30(34)36-23-25-15-8-5-9-16-25/h5-16,18-22,26H,17,23-24H2,1-4H3,(H,32,34)/b22-14-/t26-/m0/s1.

What are the key properties of methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate?

methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate has a molecular weight of 531.73 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z,5S)-6-[tert-butyl(diphenyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate is sourced from PubChem (CID 59396022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).