trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate

C29H56O5Si3 — CID 91746945

About trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate

trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate (PubChem CID 91746945) has the molecular formula C29H56O5Si3 and a molecular weight of 569.02 g/mol. Its IUPAC name is trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate
• PubChem CID: 91746945
• Molecular Formula: C29H56O5Si3
• Molecular Weight: 569.02 g/mol
• Exact Mass: 568.34
• IUPAC Name: trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate
• SMILES: CCCCCC(=O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C
• InChI: InChI=1S/C29H56O5Si3/c1-11-12-15-18-24(30)21-22-26-25(19-16-13-14-17-20-29(31)34-37(8,9)10)27(32-35(2,3)4)23-28(26)33-36(5,6)7/h13,16,21-22,25-28H,11-12,14-15,17-20,23H2,1-10H3/b16-13-,22-21+/t25-,26-,27+,28-/m1/s1
• InChIKey: JHOIKLPEMYVKBD-GBGRQGGVSA-N
• XLogP: 8.26
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.02
LogP ≤ 5	8.26
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate?

The IUPAC name of trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate (CID 91746945) is trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate.

What is the SMILES notation for trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate?

The canonical SMILES for trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate is CCCCCC(=O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C.

What is the InChIKey of trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate?

The InChIKey is JHOIKLPEMYVKBD-GBGRQGGVSA-N. The full InChI is InChI=1S/C29H56O5Si3/c1-11-12-15-18-24(30)21-22-26-25(19-16-13-14-17-20-29(31)34-37(8,9)10)27(32-35(2,3)4)23-28(26)33-36(5,6)7/h13,16,21-22,25-28H,11-12,14-15,17-20,23H2,1-10H3/b16-13-,22-21+/t25-,26-,27+,28-/m1/s1.

What are the key properties of trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate?

trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate has a molecular weight of 569.02 g/mol, XLogP of 8.26, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trimethylsilyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 91746945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).