7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid

C33H56O7Si — CID 18636765

About 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid

7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid (PubChem CID 18636765) has the molecular formula C33H56O7Si and a molecular weight of 592.89 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
• PubChem CID: 18636765
• Molecular Formula: C33H56O7Si
• Molecular Weight: 592.89 g/mol
• Exact Mass: 592.38
• IUPAC Name: 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
• SMILES: CC(C)(C)[Si](C)(C)O[C@H](CC[C@H]1C(OC2CCCCO2)C[C@H](O)[C@@H]1CCCCCCC(=O)O)COc1ccccc1
• InChI: InChI=1S/C33H56O7Si/c1-33(2,3)41(4,5)40-26(24-38-25-15-9-8-10-16-25)20-21-28-27(17-11-6-7-12-18-31(35)36)29(34)23-30(28)39-32-19-13-14-22-37-32/h8-10,15-16,26-30,32,34H,6-7,11-14,17-24H2,1-5H3,(H,35,36)/t26-,27-,28-,29+,30?,32?/m1/s1
• InChIKey: KMCRLBWHQHXPRS-UNMAVSLFSA-N
• XLogP: 7.57
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.89
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
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,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?

The IUPAC name of 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid (CID 18636765) is 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid.

What is the SMILES notation for 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?

The canonical SMILES for 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid is CC(C)(C)[Si](C)(C)O[C@H](CC[C@H]1C(OC2CCCCO2)C[C@H](O)[C@@H]1CCCCCCC(=O)O)COc1ccccc1.

What is the InChIKey of 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?

The InChIKey is KMCRLBWHQHXPRS-UNMAVSLFSA-N. The full InChI is InChI=1S/C33H56O7Si/c1-33(2,3)41(4,5)40-26(24-38-25-15-9-8-10-16-25)20-21-28-27(17-11-6-7-12-18-31(35)36)29(34)23-30(28)39-32-19-13-14-22-37-32/h8-10,15-16,26-30,32,34H,6-7,11-14,17-24H2,1-5H3,(H,35,36)/t26-,27-,28-,29+,30?,32?/m1/s1.

What are the key properties of 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid?

7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid has a molecular weight of 592.89 g/mol, XLogP of 7.57, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid is sourced from PubChem (CID 18636765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).