(2S,4R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid

C31H56O6Si — CID 70334585

About (2S,4R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid

(2S,4R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid (PubChem CID 70334585) has the molecular formula C31H56O6Si and a molecular weight of 552.87 g/mol. Its IUPAC name is (2S,4R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid.

Molecular Properties

• Compound Name: (2S,4R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
• PubChem CID: 70334585
• Molecular Formula: C31H56O6Si
• Molecular Weight: 552.87 g/mol
• Exact Mass: 552.38
• IUPAC Name: (2S,4R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
• SMILES: COCCCOc1cc(C[C@@H](CC[C@H](C[C@H](C(=O)O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C31H56O6Si/c1-22(2)25(19-24-13-16-28(35-9)29(20-24)36-18-12-17-34-8)14-15-26(21-27(23(3)4)30(32)33)37-38(10,11)31(5,6)7/h13,16,20,22-23,25-27H,12,14-15,17-19,21H2,1-11H3,(H,32,33)/t25-,26-,27+/m1/s1
• InChIKey: BEBRBCZCZROMTR-PFBJBMPXSA-N
• XLogP: 7.84
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.87
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
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 (2S,4R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid?

The IUPAC name of (2S,4R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid (CID 70334585) is (2S,4R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid.

What is the SMILES notation for (2S,4R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid?

The canonical SMILES for (2S,4R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid is COCCCOc1cc(C[C@@H](CC[C@H](C[C@H](C(=O)O)C(C)C)O[Si](C)(C)C(C)(C)C)C(C)C)ccc1OC.

What is the InChIKey of (2S,4R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid?

The InChIKey is BEBRBCZCZROMTR-PFBJBMPXSA-N. The full InChI is InChI=1S/C31H56O6Si/c1-22(2)25(19-24-13-16-28(35-9)29(20-24)36-18-12-17-34-8)14-15-26(21-27(23(3)4)30(32)33)37-38(10,11)31(5,6)7/h13,16,20,22-23,25-27H,12,14-15,17-19,21H2,1-11H3,(H,32,33)/t25-,26-,27+/m1/s1.

What are the key properties of (2S,4R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid?

(2S,4R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid has a molecular weight of 552.87 g/mol, XLogP of 7.84, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid is sourced from PubChem (CID 70334585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).