7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid

C26H48O7Si — CID 123651935

About 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid

7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid (PubChem CID 123651935) has the molecular formula C26H48O7Si and a molecular weight of 500.75 g/mol. Its IUPAC name is 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
• PubChem CID: 123651935
• Molecular Formula: C26H48O7Si
• Molecular Weight: 500.75 g/mol
• Exact Mass: 500.32
• IUPAC Name: 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
• SMILES: CC(=O)O[C@H]1C[C@@H](OC2CCCCO2)[C@@H]([C@@H](O[SiH](C)C)C(C)(C)C)[C@H]1CCCCCCC(=O)O
• InChI: InChI=1S/C26H48O7Si/c1-18(27)31-20-17-21(32-23-15-11-12-16-30-23)24(25(26(2,3)4)33-34(5)6)19(20)13-9-7-8-10-14-22(28)29/h19-21,23-25,34H,7-17H2,1-6H3,(H,28,29)/t19-,20-,21+,23?,24-,25+/m0/s1
• InChIKey: RZYLPFSSSFDYLO-JJQGKJPASA-N
• XLogP: 5.31
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.75
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?

The IUPAC name of 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid (CID 123651935) is 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid.

What is the SMILES notation for 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?

The canonical SMILES for 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid is CC(=O)O[C@H]1C[C@@H](OC2CCCCO2)[C@@H]([C@@H](O[SiH](C)C)C(C)(C)C)[C@H]1CCCCCCC(=O)O.

What is the InChIKey of 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?

The InChIKey is RZYLPFSSSFDYLO-JJQGKJPASA-N. The full InChI is InChI=1S/C26H48O7Si/c1-18(27)31-20-17-21(32-23-15-11-12-16-30-23)24(25(26(2,3)4)33-34(5)6)19(20)13-9-7-8-10-14-22(28)29/h19-21,23-25,34H,7-17H2,1-6H3,(H,28,29)/t19-,20-,21+,23?,24-,25+/m0/s1.

What are the key properties of 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?

7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid has a molecular weight of 500.75 g/mol, XLogP of 5.31, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid is sourced from PubChem (CID 123651935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).