methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate

C32H38O5Si — CID 102211154

About methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate

methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate (PubChem CID 102211154) has the molecular formula C32H38O5Si and a molecular weight of 530.74 g/mol. Its IUPAC name is methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate
• PubChem CID: 102211154
• Molecular Formula: C32H38O5Si
• Molecular Weight: 530.74 g/mol
• Exact Mass: 530.25
• IUPAC Name: methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate
• SMILES: COC(=O)[C@]1(OCc2ccc(OC)cc2)CC=C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C32H38O5Si/c1-31(2,3)38(28-14-8-6-9-15-28,29-16-10-7-11-17-29)37-24-26-13-12-22-32(26,30(33)35-5)36-23-25-18-20-27(34-4)21-19-25/h6-21,26H,22-24H2,1-5H3/t26-,32-/m0/s1
• InChIKey: UREURCKLTYSRIV-IEWVHIKDSA-N
• XLogP: 5.28
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.74
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate?

The IUPAC name of methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate (CID 102211154) is methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate.

What is the SMILES notation for methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate?

The canonical SMILES for methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate is COC(=O)[C@]1(OCc2ccc(OC)cc2)CC=C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate?

The InChIKey is UREURCKLTYSRIV-IEWVHIKDSA-N. The full InChI is InChI=1S/C32H38O5Si/c1-31(2,3)38(28-14-8-6-9-15-28,29-16-10-7-11-17-29)37-24-26-13-12-22-32(26,30(33)35-5)36-23-25-18-20-27(34-4)21-19-25/h6-21,26H,22-24H2,1-5H3/t26-,32-/m0/s1.

What are the key properties of methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate?

methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate has a molecular weight of 530.74 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 102211154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).