methyl 7-[(2S,3S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-methylsulfonyloxypyrrolidin-2-yl]hept-5-enoate

C31H53NO6SSi — CID 90935603

About methyl 7-[(2S,3S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-methylsulfonyloxypyrrolidin-2-yl]hept-5-enoate

methyl 7-[(2S,3S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-methylsulfonyloxypyrrolidin-2-yl]hept-5-enoate (PubChem CID 90935603) has the molecular formula C31H53NO6SSi and a molecular weight of 595.92 g/mol. Its IUPAC name is methyl 7-[(2S,3S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-methylsulfonyloxypyrrolidin-2-yl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl 7-[(2S,3S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-methylsulfonyloxypyrrolidin-2-yl]hept-5-enoate
• PubChem CID: 90935603
• Molecular Formula: C31H53NO6SSi
• Molecular Weight: 595.92 g/mol
• Exact Mass: 595.34
• IUPAC Name: methyl 7-[(2S,3S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-methylsulfonyloxypyrrolidin-2-yl]hept-5-enoate
• SMILES: CCCCCC(O[Si](C)(C)C(C)(C)C)c1ccc(N2CC[C@H](OS(C)(=O)=O)[C@@H]2CC=CCCCC(=O)OC)cc1
• InChI: InChI=1S/C31H53NO6SSi/c1-9-10-13-17-28(38-40(7,8)31(2,3)4)25-19-21-26(22-20-25)32-24-23-29(37-39(6,34)35)27(32)16-14-11-12-15-18-30(33)36-5/h11,14,19-22,27-29H,9-10,12-13,15-18,23-24H2,1-8H3/t27-,28?,29-/m0/s1
• InChIKey: AYNQNQJRQASROE-QBGWAWDMSA-N
• XLogP: 7.54
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.92
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2S,3S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-methylsulfonyloxypyrrolidin-2-yl]hept-5-enoate?

The IUPAC name of methyl 7-[(2S,3S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-methylsulfonyloxypyrrolidin-2-yl]hept-5-enoate (CID 90935603) is methyl 7-[(2S,3S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-methylsulfonyloxypyrrolidin-2-yl]hept-5-enoate.

What is the SMILES notation for methyl 7-[(2S,3S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-methylsulfonyloxypyrrolidin-2-yl]hept-5-enoate?

The canonical SMILES for methyl 7-[(2S,3S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-methylsulfonyloxypyrrolidin-2-yl]hept-5-enoate is CCCCCC(O[Si](C)(C)C(C)(C)C)c1ccc(N2CC[C@H](OS(C)(=O)=O)[C@@H]2CC=CCCCC(=O)OC)cc1.

What is the InChIKey of methyl 7-[(2S,3S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-methylsulfonyloxypyrrolidin-2-yl]hept-5-enoate?

The InChIKey is AYNQNQJRQASROE-QBGWAWDMSA-N. The full InChI is InChI=1S/C31H53NO6SSi/c1-9-10-13-17-28(38-40(7,8)31(2,3)4)25-19-21-26(22-20-25)32-24-23-29(37-39(6,34)35)27(32)16-14-11-12-15-18-30(33)36-5/h11,14,19-22,27-29H,9-10,12-13,15-18,23-24H2,1-8H3/t27-,28?,29-/m0/s1.

What are the key properties of methyl 7-[(2S,3S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-methylsulfonyloxypyrrolidin-2-yl]hept-5-enoate?

methyl 7-[(2S,3S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-methylsulfonyloxypyrrolidin-2-yl]hept-5-enoate has a molecular weight of 595.92 g/mol, XLogP of 7.54, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(2S,3S)-1-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-3-methylsulfonyloxypyrrolidin-2-yl]hept-5-enoate is sourced from PubChem (CID 90935603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).