ethyl (2E,4E)-8-[(1R,2R)-1-amino-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]cyclopentyl]-2-methylocta-2,4-dienoate

C35H51NO3Si — CID 11295968

About ethyl (2E,4E)-8-[(1R,2R)-1-amino-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]cyclopentyl]-2-methylocta-2,4-dienoate

ethyl (2E,4E)-8-[(1R,2R)-1-amino-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]cyclopentyl]-2-methylocta-2,4-dienoate (PubChem CID 11295968) has the molecular formula C35H51NO3Si and a molecular weight of 561.88 g/mol. Its IUPAC name is ethyl (2E,4E)-8-[(1R,2R)-1-amino-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]cyclopentyl]-2-methylocta-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,4E)-8-[(1R,2R)-1-amino-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]cyclopentyl]-2-methylocta-2,4-dienoate
• PubChem CID: 11295968
• Molecular Formula: C35H51NO3Si
• Molecular Weight: 561.88 g/mol
• Exact Mass: 561.36
• IUPAC Name: ethyl (2E,4E)-8-[(1R,2R)-1-amino-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]cyclopentyl]-2-methylocta-2,4-dienoate
• SMILES: CCOC(=O)/C(C)=C/C=C/CCC[C@@]1(N)CCC[C@@H]1[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C35H51NO3Si/c1-7-38-33(37)28(2)19-12-8-9-17-25-35(36)26-18-24-32(35)29(3)27-39-40(34(4,5)6,30-20-13-10-14-21-30)31-22-15-11-16-23-31/h8,10-16,19-23,29,32H,7,9,17-18,24-27,36H2,1-6H3/b12-8+,28-19+/t29-,32+,35+/m0/s1
• InChIKey: GUQLKHLDVTVRAK-RLZVVZRQSA-N
• XLogP: 6.93
• TPSA: 61.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.88
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-8-[(1R,2R)-1-amino-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]cyclopentyl]-2-methylocta-2,4-dienoate?

The IUPAC name of ethyl (2E,4E)-8-[(1R,2R)-1-amino-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]cyclopentyl]-2-methylocta-2,4-dienoate (CID 11295968) is ethyl (2E,4E)-8-[(1R,2R)-1-amino-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]cyclopentyl]-2-methylocta-2,4-dienoate.

What is the SMILES notation for ethyl (2E,4E)-8-[(1R,2R)-1-amino-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]cyclopentyl]-2-methylocta-2,4-dienoate?

The canonical SMILES for ethyl (2E,4E)-8-[(1R,2R)-1-amino-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]cyclopentyl]-2-methylocta-2,4-dienoate is CCOC(=O)/C(C)=C/C=C/CCC[C@@]1(N)CCC[C@@H]1[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of ethyl (2E,4E)-8-[(1R,2R)-1-amino-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]cyclopentyl]-2-methylocta-2,4-dienoate?

The InChIKey is GUQLKHLDVTVRAK-RLZVVZRQSA-N. The full InChI is InChI=1S/C35H51NO3Si/c1-7-38-33(37)28(2)19-12-8-9-17-25-35(36)26-18-24-32(35)29(3)27-39-40(34(4,5)6,30-20-13-10-14-21-30)31-22-15-11-16-23-31/h8,10-16,19-23,29,32H,7,9,17-18,24-27,36H2,1-6H3/b12-8+,28-19+/t29-,32+,35+/m0/s1.

What are the key properties of ethyl (2E,4E)-8-[(1R,2R)-1-amino-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]cyclopentyl]-2-methylocta-2,4-dienoate?

ethyl (2E,4E)-8-[(1R,2R)-1-amino-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]cyclopentyl]-2-methylocta-2,4-dienoate has a molecular weight of 561.88 g/mol, XLogP of 6.93, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4E)-8-[(1R,2R)-1-amino-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]cyclopentyl]-2-methylocta-2,4-dienoate is sourced from PubChem (CID 11295968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).