2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,5S)-3-hydroxy-1-methyl-2-octyl-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid

C40H62O6Si — CID 57038068

About 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,5S)-3-hydroxy-1-methyl-2-octyl-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid

2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,5S)-3-hydroxy-1-methyl-2-octyl-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid (PubChem CID 57038068) has the molecular formula C40H62O6Si and a molecular weight of 667.02 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,5S)-3-hydroxy-1-methyl-2-octyl-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid.

Molecular Properties

• Compound Name: 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,5S)-3-hydroxy-1-methyl-2-octyl-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid
• PubChem CID: 57038068
• Molecular Formula: C40H62O6Si
• Molecular Weight: 667.02 g/mol
• Exact Mass: 666.43
• IUPAC Name: 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,5S)-3-hydroxy-1-methyl-2-octyl-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid
• SMILES: CCCCCCCC[C@H]1C(O)C[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@]1(C)CCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C40H62O6Si/c1-8-9-10-11-12-17-22-33-34(41)29-36(45-38(44)32-26-24-31(25-27-32)30-20-15-13-16-21-30)40(33,5)28-19-14-18-23-35(37(42)43)46-47(6,7)39(2,3)4/h13,15-16,20-21,24-27,33-36,41H,8-12,14,17-19,22-23,28-29H2,1-7H3,(H,42,43)/t33-,34?,35?,36-,40+/m0/s1
• InChIKey: FINQSNVJONCMPB-CSGRSNQXSA-N
• XLogP: 10.44
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.02
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,5S)-3-hydroxy-1-methyl-2-octyl-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid?

The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,5S)-3-hydroxy-1-methyl-2-octyl-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid (CID 57038068) is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,5S)-3-hydroxy-1-methyl-2-octyl-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid.

What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,5S)-3-hydroxy-1-methyl-2-octyl-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid?

The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,5S)-3-hydroxy-1-methyl-2-octyl-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid is CCCCCCCC[C@H]1C(O)C[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@]1(C)CCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O.

What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,5S)-3-hydroxy-1-methyl-2-octyl-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid?

The InChIKey is FINQSNVJONCMPB-CSGRSNQXSA-N. The full InChI is InChI=1S/C40H62O6Si/c1-8-9-10-11-12-17-22-33-34(41)29-36(45-38(44)32-26-24-31(25-27-32)30-20-15-13-16-21-30)40(33,5)28-19-14-18-23-35(37(42)43)46-47(6,7)39(2,3)4/h13,15-16,20-21,24-27,33-36,41H,8-12,14,17-19,22-23,28-29H2,1-7H3,(H,42,43)/t33-,34?,35?,36-,40+/m0/s1.

What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,5S)-3-hydroxy-1-methyl-2-octyl-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid?

2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,5S)-3-hydroxy-1-methyl-2-octyl-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid has a molecular weight of 667.02 g/mol, XLogP of 10.44, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,5S)-3-hydroxy-1-methyl-2-octyl-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid is sourced from PubChem (CID 57038068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).