(E)-7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-hydroxy-5-phenylmethoxycyclopentyl]hept-3-enoic acid

C33H56O5Si — CID 67758851

About (E)-7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-hydroxy-5-phenylmethoxycyclopentyl]hept-3-enoic acid

(E)-7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-hydroxy-5-phenylmethoxycyclopentyl]hept-3-enoic acid (PubChem CID 67758851) has the molecular formula C33H56O5Si and a molecular weight of 560.89 g/mol. Its IUPAC name is (E)-7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-hydroxy-5-phenylmethoxycyclopentyl]hept-3-enoic acid.

Molecular Properties

• Compound Name: (E)-7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-hydroxy-5-phenylmethoxycyclopentyl]hept-3-enoic acid
• PubChem CID: 67758851
• Molecular Formula: C33H56O5Si
• Molecular Weight: 560.89 g/mol
• Exact Mass: 560.39
• IUPAC Name: (E)-7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-hydroxy-5-phenylmethoxycyclopentyl]hept-3-enoic acid
• SMILES: CCCCCC(CC[C@@H]1[C@@H](CCC/C=C/CC(=O)O)[C@@H](OCc2ccccc2)C[C@H]1O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C33H56O5Si/c1-7-8-12-19-27(38-39(5,6)33(2,3)4)22-23-28-29(20-15-9-10-16-21-32(35)36)31(24-30(28)34)37-25-26-17-13-11-14-18-26/h10-11,13-14,16-18,27-31,34H,7-9,12,15,19-25H2,1-6H3,(H,35,36)/b16-10+/t27?,28-,29-,30-,31+/m1/s1
• InChIKey: ICDUWDXIZLWEFS-PIHOZITASA-N
• XLogP: 8.52
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.89
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-hydroxy-5-phenylmethoxycyclopentyl]hept-3-enoic acid?

The IUPAC name of (E)-7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-hydroxy-5-phenylmethoxycyclopentyl]hept-3-enoic acid (CID 67758851) is (E)-7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-hydroxy-5-phenylmethoxycyclopentyl]hept-3-enoic acid.

What is the SMILES notation for (E)-7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-hydroxy-5-phenylmethoxycyclopentyl]hept-3-enoic acid?

The canonical SMILES for (E)-7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-hydroxy-5-phenylmethoxycyclopentyl]hept-3-enoic acid is CCCCCC(CC[C@@H]1[C@@H](CCC/C=C/CC(=O)O)[C@@H](OCc2ccccc2)C[C@H]1O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (E)-7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-hydroxy-5-phenylmethoxycyclopentyl]hept-3-enoic acid?

The InChIKey is ICDUWDXIZLWEFS-PIHOZITASA-N. The full InChI is InChI=1S/C33H56O5Si/c1-7-8-12-19-27(38-39(5,6)33(2,3)4)22-23-28-29(20-15-9-10-16-21-32(35)36)31(24-30(28)34)37-25-26-17-13-11-14-18-26/h10-11,13-14,16-18,27-31,34H,7-9,12,15,19-25H2,1-6H3,(H,35,36)/b16-10+/t27?,28-,29-,30-,31+/m1/s1.

What are the key properties of (E)-7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-hydroxy-5-phenylmethoxycyclopentyl]hept-3-enoic acid?

(E)-7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-hydroxy-5-phenylmethoxycyclopentyl]hept-3-enoic acid has a molecular weight of 560.89 g/mol, XLogP of 8.52, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3-hydroxy-5-phenylmethoxycyclopentyl]hept-3-enoic acid is sourced from PubChem (CID 67758851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).