methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-3-trimethylsilylprop-1-enyl]cyclopentyl]hept-5-enoate

C26H42O7Si — CID 14445342

About methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-3-trimethylsilylprop-1-enyl]cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-3-trimethylsilylprop-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 14445342) has the molecular formula C26H42O7Si and a molecular weight of 494.70 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-3-trimethylsilylprop-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-3-trimethylsilylprop-1-enyl]cyclopentyl]hept-5-enoate
• PubChem CID: 14445342
• Molecular Formula: C26H42O7Si
• Molecular Weight: 494.70 g/mol
• Exact Mass: 494.27
• IUPAC Name: methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-3-trimethylsilylprop-1-enyl]cyclopentyl]hept-5-enoate
• SMILES: COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(=O)[Si](C)(C)C)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O
• InChI: InChI=1S/C26H42O7Si/c1-19(27)32-22-18-23(33-26-14-10-11-17-31-26)21(15-16-25(29)34(3,4)5)20(22)12-8-6-7-9-13-24(28)30-2/h6,8,15-16,20-23,26H,7,9-14,17-18H2,1-5H3/b8-6-,16-15+/t20-,21-,22+,23-,26?/m1/s1
• InChIKey: UUQQSIZDGYEALW-COHKORBCSA-N
• XLogP: 4.76
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.70
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-3-trimethylsilylprop-1-enyl]cyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-3-trimethylsilylprop-1-enyl]cyclopentyl]hept-5-enoate (CID 14445342) is methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-3-trimethylsilylprop-1-enyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-3-trimethylsilylprop-1-enyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-3-trimethylsilylprop-1-enyl]cyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(=O)[Si](C)(C)C)[C@H](OC2CCCCO2)C[C@@H]1OC(C)=O.

What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-3-trimethylsilylprop-1-enyl]cyclopentyl]hept-5-enoate?

The InChIKey is UUQQSIZDGYEALW-COHKORBCSA-N. The full InChI is InChI=1S/C26H42O7Si/c1-19(27)32-22-18-23(33-26-14-10-11-17-31-26)21(15-16-25(29)34(3,4)5)20(22)12-8-6-7-9-13-24(28)30-2/h6,8,15-16,20-23,26H,7,9-14,17-18H2,1-5H3/b8-6-,16-15+/t20-,21-,22+,23-,26?/m1/s1.

What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-3-trimethylsilylprop-1-enyl]cyclopentyl]hept-5-enoate?

methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-3-trimethylsilylprop-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 494.70 g/mol, XLogP of 4.76, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-oxo-3-trimethylsilylprop-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 14445342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).