(Z)-7-[(1S,2R,3R,5S)-5-methyl-3-triethylsilyloxy-2-[(3S)-3-triethylsilyloxydecyl]cyclopentyl]hept-5-enoyl chloride

C35H69ClO3Si2 — CID 157480393

About (Z)-7-[(1S,2R,3R,5S)-5-methyl-3-triethylsilyloxy-2-[(3S)-3-triethylsilyloxydecyl]cyclopentyl]hept-5-enoyl chloride

(Z)-7-[(1S,2R,3R,5S)-5-methyl-3-triethylsilyloxy-2-[(3S)-3-triethylsilyloxydecyl]cyclopentyl]hept-5-enoyl chloride (PubChem CID 157480393) has the molecular formula C35H69ClO3Si2 and a molecular weight of 629.56 g/mol. Its IUPAC name is (Z)-7-[(1S,2R,3R,5S)-5-methyl-3-triethylsilyloxy-2-[(3S)-3-triethylsilyloxydecyl]cyclopentyl]hept-5-enoyl chloride.

Molecular Properties

• Compound Name: (Z)-7-[(1S,2R,3R,5S)-5-methyl-3-triethylsilyloxy-2-[(3S)-3-triethylsilyloxydecyl]cyclopentyl]hept-5-enoyl chloride
• PubChem CID: 157480393
• Molecular Formula: C35H69ClO3Si2
• Molecular Weight: 629.56 g/mol
• Exact Mass: 628.45
• IUPAC Name: (Z)-7-[(1S,2R,3R,5S)-5-methyl-3-triethylsilyloxy-2-[(3S)-3-triethylsilyloxydecyl]cyclopentyl]hept-5-enoyl chloride
• SMILES: CCCCCCC[C@@H](CC[C@@H]1[C@@H](C/C=C\CCCC(=O)Cl)[C@@H](C)C[C@H]1O[Si](CC)(CC)CC)O[Si](CC)(CC)CC
• InChI: InChI=1S/C35H69ClO3Si2/c1-9-16-17-18-21-24-31(38-40(10-2,11-3)12-4)27-28-33-32(25-22-19-20-23-26-35(36)37)30(8)29-34(33)39-41(13-5,14-6)15-7/h19,22,30-34H,9-18,20-21,23-29H2,1-8H3/b22-19-/t30-,31-,32-,33+,34+/m0/s1
• InChIKey: KYMBBTLMLQBFDR-YYYQOBJVSA-N
• XLogP: 12.06
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 25
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.56
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2R,3R,5S)-5-methyl-3-triethylsilyloxy-2-[(3S)-3-triethylsilyloxydecyl]cyclopentyl]hept-5-enoyl chloride?

The IUPAC name of (Z)-7-[(1S,2R,3R,5S)-5-methyl-3-triethylsilyloxy-2-[(3S)-3-triethylsilyloxydecyl]cyclopentyl]hept-5-enoyl chloride (CID 157480393) is (Z)-7-[(1S,2R,3R,5S)-5-methyl-3-triethylsilyloxy-2-[(3S)-3-triethylsilyloxydecyl]cyclopentyl]hept-5-enoyl chloride.

What is the SMILES notation for (Z)-7-[(1S,2R,3R,5S)-5-methyl-3-triethylsilyloxy-2-[(3S)-3-triethylsilyloxydecyl]cyclopentyl]hept-5-enoyl chloride?

The canonical SMILES for (Z)-7-[(1S,2R,3R,5S)-5-methyl-3-triethylsilyloxy-2-[(3S)-3-triethylsilyloxydecyl]cyclopentyl]hept-5-enoyl chloride is CCCCCCC[C@@H](CC[C@@H]1[C@@H](C/C=C\CCCC(=O)Cl)[C@@H](C)C[C@H]1O[Si](CC)(CC)CC)O[Si](CC)(CC)CC.

What is the InChIKey of (Z)-7-[(1S,2R,3R,5S)-5-methyl-3-triethylsilyloxy-2-[(3S)-3-triethylsilyloxydecyl]cyclopentyl]hept-5-enoyl chloride?

The InChIKey is KYMBBTLMLQBFDR-YYYQOBJVSA-N. The full InChI is InChI=1S/C35H69ClO3Si2/c1-9-16-17-18-21-24-31(38-40(10-2,11-3)12-4)27-28-33-32(25-22-19-20-23-26-35(36)37)30(8)29-34(33)39-41(13-5,14-6)15-7/h19,22,30-34H,9-18,20-21,23-29H2,1-8H3/b22-19-/t30-,31-,32-,33+,34+/m0/s1.

What are the key properties of (Z)-7-[(1S,2R,3R,5S)-5-methyl-3-triethylsilyloxy-2-[(3S)-3-triethylsilyloxydecyl]cyclopentyl]hept-5-enoyl chloride?

(Z)-7-[(1S,2R,3R,5S)-5-methyl-3-triethylsilyloxy-2-[(3S)-3-triethylsilyloxydecyl]cyclopentyl]hept-5-enoyl chloride has a molecular weight of 629.56 g/mol, XLogP of 12.06, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1S,2R,3R,5S)-5-methyl-3-triethylsilyloxy-2-[(3S)-3-triethylsilyloxydecyl]cyclopentyl]hept-5-enoyl chloride is sourced from PubChem (CID 157480393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).