methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate

C42H86O5Si2Sn — CID 11768053

About methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate

methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate (PubChem CID 11768053) has the molecular formula C42H86O5Si2Sn and a molecular weight of 846.03 g/mol. Its IUPAC name is methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate.

Molecular Properties

• Compound Name: methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate
• PubChem CID: 11768053
• Molecular Formula: C42H86O5Si2Sn
• Molecular Weight: 846.03 g/mol
• Exact Mass: 846.50
• IUPAC Name: methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate
• SMILES: CCCC[Sn](/C=C/C(CC(=O)OC)C[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H](CCCC=O)O[Si](C(C)C)(C(C)C)C(C)C)(CCCC)CCCC
• InChI: InChI=1S/C30H59O5Si2.3C4H9.Sn/c1-13-27(22-30(32)33-12)21-29(34-36(14-2,15-3)16-4)26(11)28(19-17-18-20-31)35-37(23(5)6,24(7)8)25(9)10;3*1-3-4-2;/h1,13,20,23-29H,14-19,21-22H2,2-12H3;3*1,3-4H2,2H3;/t26-,27?,28+,29-;;;;/m0..../s1
• InChIKey: NCIDSYQHXSQCTC-YLARQQNOSA-N
• XLogP: 13.46
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 31
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.03
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate?

The IUPAC name of methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate (CID 11768053) is methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate.

What is the SMILES notation for methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate?

The canonical SMILES for methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate is CCCC[Sn](/C=C/C(CC(=O)OC)C[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H](CCCC=O)O[Si](C(C)C)(C(C)C)C(C)C)(CCCC)CCCC.

What is the InChIKey of methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate?

The InChIKey is NCIDSYQHXSQCTC-YLARQQNOSA-N. The full InChI is InChI=1S/C30H59O5Si2.3C4H9.Sn/c1-13-27(22-30(32)33-12)21-29(34-36(14-2,15-3)16-4)26(11)28(19-17-18-20-31)35-37(23(5)6,24(7)8)25(9)10;3*1-3-4-2;/h1,13,20,23-29H,14-19,21-22H2,2-12H3;3*1,3-4H2,2H3;/t26-,27?,28+,29-;;;;/m0..../s1.

What are the key properties of methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate?

methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate has a molecular weight of 846.03 g/mol, XLogP of 13.46, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate is sourced from PubChem (CID 11768053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).