benzyl (4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-5,6,7,8-tetrakis(phenylmethoxy)octanoate

C50H60O7Si — CID 134872726

About benzyl (4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-5,6,7,8-tetrakis(phenylmethoxy)octanoate

benzyl (4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-5,6,7,8-tetrakis(phenylmethoxy)octanoate (PubChem CID 134872726) has the molecular formula C50H60O7Si and a molecular weight of 801.11 g/mol. Its IUPAC name is benzyl (4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-5,6,7,8-tetrakis(phenylmethoxy)octanoate.

Molecular Properties

• Compound Name: benzyl (4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-5,6,7,8-tetrakis(phenylmethoxy)octanoate
• PubChem CID: 134872726
• Molecular Formula: C50H60O7Si
• Molecular Weight: 801.11 g/mol
• Exact Mass: 800.41
• IUPAC Name: benzyl (4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-5,6,7,8-tetrakis(phenylmethoxy)octanoate
• SMILES: C=C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C50H60O7Si/c1-39(49(51)56-37-44-30-20-11-21-31-44)32-45(57-58(5,6)50(2,3)4)47(54-35-42-26-16-9-17-27-42)48(55-36-43-28-18-10-19-29-43)46(53-34-41-24-14-8-15-25-41)38-52-33-40-22-12-7-13-23-40/h7-31,45-48H,1,32-38H2,2-6H3/t45-,46-,47-,48-/m1/s1
• InChIKey: VNQOBYQWULTDNZ-MABAWHDTSA-N
• XLogP: 11.04
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.11
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-5,6,7,8-tetrakis(phenylmethoxy)octanoate?

The IUPAC name of benzyl (4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-5,6,7,8-tetrakis(phenylmethoxy)octanoate (CID 134872726) is benzyl (4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-5,6,7,8-tetrakis(phenylmethoxy)octanoate.

What is the SMILES notation for benzyl (4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-5,6,7,8-tetrakis(phenylmethoxy)octanoate?

The canonical SMILES for benzyl (4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-5,6,7,8-tetrakis(phenylmethoxy)octanoate is C=C(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-5,6,7,8-tetrakis(phenylmethoxy)octanoate?

The InChIKey is VNQOBYQWULTDNZ-MABAWHDTSA-N. The full InChI is InChI=1S/C50H60O7Si/c1-39(49(51)56-37-44-30-20-11-21-31-44)32-45(57-58(5,6)50(2,3)4)47(54-35-42-26-16-9-17-27-42)48(55-36-43-28-18-10-19-29-43)46(53-34-41-24-14-8-15-25-41)38-52-33-40-22-12-7-13-23-40/h7-31,45-48H,1,32-38H2,2-6H3/t45-,46-,47-,48-/m1/s1.

What are the key properties of benzyl (4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-5,6,7,8-tetrakis(phenylmethoxy)octanoate?

benzyl (4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-5,6,7,8-tetrakis(phenylmethoxy)octanoate has a molecular weight of 801.11 g/mol, XLogP of 11.04, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R,5S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-5,6,7,8-tetrakis(phenylmethoxy)octanoate is sourced from PubChem (CID 134872726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).