[(1S)-1-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate

C34H64O5Si2 — CID 10507933

About [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate

[(1S)-1-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate (PubChem CID 10507933) has the molecular formula C34H64O5Si2 and a molecular weight of 609.05 g/mol. Its IUPAC name is [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate.

Molecular Properties

• Compound Name: [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate
• PubChem CID: 10507933
• Molecular Formula: C34H64O5Si2
• Molecular Weight: 609.05 g/mol
• Exact Mass: 608.43
• IUPAC Name: [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate
• SMILES: C=CCCCC(=O)O[C@@H](CC=C)[C@@H]1C[C@H]1[C@@H](/C=C/[C@@H](CCCCC)O[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C
• InChI: InChI=1S/C34H64O5Si2/c1-12-15-17-20-28(39-41(10,11)34(4,5)6)22-23-31(37-27-36-24-25-40(7,8)9)29-26-30(29)32(19-14-3)38-33(35)21-18-16-13-2/h13-14,22-23,28-32H,2-3,12,15-21,24-27H2,1,4-11H3/b23-22+/t28-,29-,30-,31-,32+/m1/s1
• InChIKey: UNDBOMKAQZXKHS-HQRBJIDSSA-N
• XLogP: 9.69
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.05
LogP ≤ 5	9.69
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate?

The IUPAC name of [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate (CID 10507933) is [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate.

What is the SMILES notation for [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate?

The canonical SMILES for [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate is C=CCCCC(=O)O[C@@H](CC=C)[C@@H]1C[C@H]1[C@@H](/C=C/[C@@H](CCCCC)O[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C.

What is the InChIKey of [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate?

The InChIKey is UNDBOMKAQZXKHS-HQRBJIDSSA-N. The full InChI is InChI=1S/C34H64O5Si2/c1-12-15-17-20-28(39-41(10,11)34(4,5)6)22-23-31(37-27-36-24-25-40(7,8)9)29-26-30(29)32(19-14-3)38-33(35)21-18-16-13-2/h13-14,22-23,28-32H,2-3,12,15-21,24-27H2,1,4-11H3/b23-22+/t28-,29-,30-,31-,32+/m1/s1.

What are the key properties of [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate?

[(1S)-1-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate has a molecular weight of 609.05 g/mol, XLogP of 9.69, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)non-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate is sourced from PubChem (CID 10507933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).