ethyl (E,4R)-4-[(1R,2S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate

C33H64O4Si2 — CID 135017968

About ethyl (E,4R)-4-[(1R,2S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate

ethyl (E,4R)-4-[(1R,2S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate (PubChem CID 135017968) has the molecular formula C33H64O4Si2 and a molecular weight of 581.04 g/mol. Its IUPAC name is ethyl (E,4R)-4-[(1R,2S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4R)-4-[(1R,2S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
• PubChem CID: 135017968
• Molecular Formula: C33H64O4Si2
• Molecular Weight: 581.04 g/mol
• Exact Mass: 580.43
• IUPAC Name: ethyl (E,4R)-4-[(1R,2S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
• SMILES: CCOC(=O)/C=C/[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CCC[C@H]1/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C33H64O4Si2/c1-14-35-32(34)24-23-31(37-39(25(2)3,26(4)5)27(6)7)30-22-18-21-29(30)20-17-15-16-19-28(8)36-38(12,13)33(9,10)11/h17,20,23-31H,14-16,18-19,21-22H2,1-13H3/b20-17+,24-23+/t28-,29-,30-,31-/m1/s1
• InChIKey: HZLQLMQXUABNFG-FGCHEXQYSA-N
• XLogP: 10.22
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.04
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[(1R,2S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate?

The IUPAC name of ethyl (E,4R)-4-[(1R,2S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate (CID 135017968) is ethyl (E,4R)-4-[(1R,2S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate.

What is the SMILES notation for ethyl (E,4R)-4-[(1R,2S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate?

The canonical SMILES for ethyl (E,4R)-4-[(1R,2S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate is CCOC(=O)/C=C/[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CCC[C@H]1/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (E,4R)-4-[(1R,2S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate?

The InChIKey is HZLQLMQXUABNFG-FGCHEXQYSA-N. The full InChI is InChI=1S/C33H64O4Si2/c1-14-35-32(34)24-23-31(37-39(25(2)3,26(4)5)27(6)7)30-22-18-21-29(30)20-17-15-16-19-28(8)36-38(12,13)33(9,10)11/h17,20,23-31H,14-16,18-19,21-22H2,1-13H3/b20-17+,24-23+/t28-,29-,30-,31-/m1/s1.

What are the key properties of ethyl (E,4R)-4-[(1R,2S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate?

ethyl (E,4R)-4-[(1R,2S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate has a molecular weight of 581.04 g/mol, XLogP of 10.22, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4R)-4-[(1R,2S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]cyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate is sourced from PubChem (CID 135017968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).