[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-5-enyl]-iodo-triphenyl-λ5-phosphane

C34H48IOPSi — CID 101266693

About [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-5-enyl]-iodo-triphenyl-λ5-phosphane

[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-5-enyl]-iodo-triphenyl-λ5-phosphane (PubChem CID 101266693) has the molecular formula C34H48IOPSi and a molecular weight of 658.72 g/mol. Its IUPAC name is [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-5-enyl]-iodo-triphenyl-λ5-phosphane.

Molecular Properties

• Compound Name: [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-5-enyl]-iodo-triphenyl-λ5-phosphane
• PubChem CID: 101266693
• Molecular Formula: C34H48IOPSi
• Molecular Weight: 658.72 g/mol
• Exact Mass: 658.23
• IUPAC Name: [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-5-enyl]-iodo-triphenyl-λ5-phosphane
• SMILES: CC(C)=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CP(I)(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H48IOPSi/c1-27(2)25-28(3)33(36-38(8,9)34(5,6)7)29(4)26-37(35,30-19-13-10-14-20-30,31-21-15-11-16-22-31)32-23-17-12-18-24-32/h10-25,28-29,33H,26H2,1-9H3/t28-,29-,33+/m0/s1
• InChIKey: YNFJSTGOYNQICZ-XNMCCTNNSA-N
• XLogP: 9.49
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.72
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-5-enyl]-iodo-triphenyl-λ5-phosphane?

The IUPAC name of [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-5-enyl]-iodo-triphenyl-λ5-phosphane (CID 101266693) is [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-5-enyl]-iodo-triphenyl-λ5-phosphane.

What is the SMILES notation for [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-5-enyl]-iodo-triphenyl-λ5-phosphane?

The canonical SMILES for [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-5-enyl]-iodo-triphenyl-λ5-phosphane is CC(C)=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CP(I)(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-5-enyl]-iodo-triphenyl-λ5-phosphane?

The InChIKey is YNFJSTGOYNQICZ-XNMCCTNNSA-N. The full InChI is InChI=1S/C34H48IOPSi/c1-27(2)25-28(3)33(36-38(8,9)34(5,6)7)29(4)26-37(35,30-19-13-10-14-20-30,31-21-15-11-16-22-31)32-23-17-12-18-24-32/h10-25,28-29,33H,26H2,1-9H3/t28-,29-,33+/m0/s1.

What are the key properties of [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-5-enyl]-iodo-triphenyl-λ5-phosphane?

[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-5-enyl]-iodo-triphenyl-λ5-phosphane has a molecular weight of 658.72 g/mol, XLogP of 9.49, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-5-enyl]-iodo-triphenyl-λ5-phosphane is sourced from PubChem (CID 101266693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).