trans-methyl (1S,2R)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-prop-1-en-2-ylcyclopentane-1-carboxylate

C20H38O3Si — CID 101400105

About trans-methyl (1S,2R)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-prop-1-en-2-ylcyclopentane-1-carboxylate

trans-methyl (1S,2R)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-prop-1-en-2-ylcyclopentane-1-carboxylate (PubChem CID 101400105) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is trans-methyl (1S,2R)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-prop-1-en-2-ylcyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1S,2R)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-prop-1-en-2-ylcyclopentane-1-carboxylate
• PubChem CID: 101400105
• Molecular Formula: C20H38O3Si
• Molecular Weight: 354.61 g/mol
• Exact Mass: 354.26
• IUPAC Name: trans-methyl (1S,2R)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-prop-1-en-2-ylcyclopentane-1-carboxylate
• SMILES: C=C(C)[C@H]1CCC[C@@]1(CCCCO[Si](C)(C)C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C20H38O3Si/c1-16(2)17-12-11-14-20(17,18(21)22-6)13-9-10-15-23-24(7,8)19(3,4)5/h17H,1,9-15H2,2-8H3/t17-,20-/m1/s1
• InChIKey: UNJLTHKHPPXKDC-YLJYHZDGSA-N
• XLogP: 5.71
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.61
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-methyl (1S,2R)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-prop-1-en-2-ylcyclopentane-1-carboxylate?

The IUPAC name of trans-methyl (1S,2R)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-prop-1-en-2-ylcyclopentane-1-carboxylate (CID 101400105) is trans-methyl (1S,2R)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-prop-1-en-2-ylcyclopentane-1-carboxylate.

What is the SMILES notation for trans-methyl (1S,2R)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-prop-1-en-2-ylcyclopentane-1-carboxylate?

The canonical SMILES for trans-methyl (1S,2R)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-prop-1-en-2-ylcyclopentane-1-carboxylate is C=C(C)[C@H]1CCC[C@@]1(CCCCO[Si](C)(C)C(C)(C)C)C(=O)OC.

What is the InChIKey of trans-methyl (1S,2R)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-prop-1-en-2-ylcyclopentane-1-carboxylate?

The InChIKey is UNJLTHKHPPXKDC-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-16(2)17-12-11-14-20(17,18(21)22-6)13-9-10-15-23-24(7,8)19(3,4)5/h17H,1,9-15H2,2-8H3/t17-,20-/m1/s1.

What are the key properties of trans-methyl (1S,2R)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-prop-1-en-2-ylcyclopentane-1-carboxylate?

trans-methyl (1S,2R)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-prop-1-en-2-ylcyclopentane-1-carboxylate has a molecular weight of 354.61 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1S,2R)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-prop-1-en-2-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 101400105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).