trans-dibenzyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate

C33H46O5Si — CID 134849806

About trans-dibenzyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate

trans-dibenzyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate (PubChem CID 134849806) has the molecular formula C33H46O5Si and a molecular weight of 550.81 g/mol. Its IUPAC name is trans-dibenzyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate.

Molecular Properties

• Compound Name: trans-dibenzyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate
• PubChem CID: 134849806
• Molecular Formula: C33H46O5Si
• Molecular Weight: 550.81 g/mol
• Exact Mass: 550.31
• IUPAC Name: trans-dibenzyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate
• SMILES: C=C[C@H]1CC(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C[C@]1(C)O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C33H46O5Si/c1-9-29-20-33(30(34)36-21-27-16-12-10-13-17-27,31(35)37-22-28-18-14-11-15-19-28)23-32(29,8)38-39(24(2)3,25(4)5)26(6)7/h9-19,24-26,29H,1,20-23H2,2-8H3/t29-,32-/m0/s1
• InChIKey: WXJFWLZPMXFZBR-NYDCQLBNSA-N
• XLogP: 8.01
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.81
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 trans-dibenzyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate?

The IUPAC name of trans-dibenzyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate (CID 134849806) is trans-dibenzyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate.

What is the SMILES notation for trans-dibenzyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate?

The canonical SMILES for trans-dibenzyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate is C=C[C@H]1CC(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C[C@]1(C)O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of trans-dibenzyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate?

The InChIKey is WXJFWLZPMXFZBR-NYDCQLBNSA-N. The full InChI is InChI=1S/C33H46O5Si/c1-9-29-20-33(30(34)36-21-27-16-12-10-13-17-27,31(35)37-22-28-18-14-11-15-19-28)23-32(29,8)38-39(24(2)3,25(4)5)26(6)7/h9-19,24-26,29H,1,20-23H2,2-8H3/t29-,32-/m0/s1.

What are the key properties of trans-dibenzyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate?

trans-dibenzyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate has a molecular weight of 550.81 g/mol, XLogP of 8.01, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-dibenzyl (3S,4R)-4-ethenyl-3-methyl-3-tri(propan-2-yl)silyloxycyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 134849806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).