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

C40H59NO5Si — CID 11527565

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

ethyl (2E,4E)-8-[(1R,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-methylocta-2,4-dienoate (PubChem CID 11527565) has the molecular formula C40H59NO5Si and a molecular weight of 662.00 g/mol. Its IUPAC name is ethyl (2E,4E)-8-[(1R,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-methylocta-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,4E)-8-[(1R,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-methylocta-2,4-dienoate
• PubChem CID: 11527565
• Molecular Formula: C40H59NO5Si
• Molecular Weight: 662.00 g/mol
• Exact Mass: 661.42
• IUPAC Name: ethyl (2E,4E)-8-[(1R,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-methylocta-2,4-dienoate
• SMILES: CCOC(=O)/C(C)=C/C=C/CCC[C@@]1(NC(=O)OC(C)(C)C)CCC[C@@H]1[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C40H59NO5Si/c1-10-44-36(42)31(2)22-15-11-12-20-28-40(41-37(43)46-38(4,5)6)29-21-27-35(40)32(3)30-45-47(39(7,8)9,33-23-16-13-17-24-33)34-25-18-14-19-26-34/h11,13-19,22-26,32,35H,10,12,20-21,27-30H2,1-9H3,(H,41,43)/b15-11+,31-22+/t32-,35+,40+/m0/s1
• InChIKey: OQXHPFBBTLCXBV-RQZPZSRZSA-N
• XLogP: 8.50
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.00
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
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': '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)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-methylocta-2,4-dienoate?

The IUPAC name of ethyl (2E,4E)-8-[(1R,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-methylocta-2,4-dienoate (CID 11527565) is ethyl (2E,4E)-8-[(1R,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-methylocta-2,4-dienoate.

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

The canonical SMILES for ethyl (2E,4E)-8-[(1R,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-methylocta-2,4-dienoate is CCOC(=O)/C(C)=C/C=C/CCC[C@@]1(NC(=O)OC(C)(C)C)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)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-methylocta-2,4-dienoate?

The InChIKey is OQXHPFBBTLCXBV-RQZPZSRZSA-N. The full InChI is InChI=1S/C40H59NO5Si/c1-10-44-36(42)31(2)22-15-11-12-20-28-40(41-37(43)46-38(4,5)6)29-21-27-35(40)32(3)30-45-47(39(7,8)9,33-23-16-13-17-24-33)34-25-18-14-19-26-34/h11,13-19,22-26,32,35H,10,12,20-21,27-30H2,1-9H3,(H,41,43)/b15-11+,31-22+/t32-,35+,40+/m0/s1.

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

ethyl (2E,4E)-8-[(1R,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-methylocta-2,4-dienoate has a molecular weight of 662.00 g/mol, XLogP of 8.50, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4E)-8-[(1R,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-2-methylocta-2,4-dienoate is sourced from PubChem (CID 11527565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).