2-bromoethyl [(2S,3R,4R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]-3-hydroxy-4-methylhex-5-enyl] carbonate

C31H51BrO8Si — CID 11411232

About 2-bromoethyl [(2S,3R,4R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]-3-hydroxy-4-methylhex-5-enyl] carbonate

2-bromoethyl [(2S,3R,4R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]-3-hydroxy-4-methylhex-5-enyl] carbonate (PubChem CID 11411232) has the molecular formula C31H51BrO8Si and a molecular weight of 659.73 g/mol. Its IUPAC name is 2-bromoethyl [(2S,3R,4R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]-3-hydroxy-4-methylhex-5-enyl] carbonate.

Molecular Properties

• Compound Name: 2-bromoethyl [(2S,3R,4R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]-3-hydroxy-4-methylhex-5-enyl] carbonate
• PubChem CID: 11411232
• Molecular Formula: C31H51BrO8Si
• Molecular Weight: 659.73 g/mol
• Exact Mass: 658.25
• IUPAC Name: 2-bromoethyl [(2S,3R,4R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]-3-hydroxy-4-methylhex-5-enyl] carbonate
• SMILES: C=C[C@@H](C)[C@@H](O)[C@H](COC(=O)OCCBr)[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)O[C@@H]1[C@@H](C)COCc1ccc(OC)cc1
• InChI: InChI=1S/C31H51BrO8Si/c1-11-21(2)26(33)25(20-38-29(34)37-17-16-32)28(40-41(9,10)30(4,5)6)31(7)27(39-31)22(3)18-36-19-23-12-14-24(35-8)15-13-23/h11-15,21-22,25-28,33H,1,16-20H2,2-10H3/t21-,22+,25+,26-,27-,28+,31-/m1/s1
• InChIKey: VOYTZPILFYKIEX-NZQASILUSA-N
• XLogP: 6.74
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.73
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl [(2S,3R,4R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]-3-hydroxy-4-methylhex-5-enyl] carbonate?

The IUPAC name of 2-bromoethyl [(2S,3R,4R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]-3-hydroxy-4-methylhex-5-enyl] carbonate (CID 11411232) is 2-bromoethyl [(2S,3R,4R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]-3-hydroxy-4-methylhex-5-enyl] carbonate.

What is the SMILES notation for 2-bromoethyl [(2S,3R,4R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]-3-hydroxy-4-methylhex-5-enyl] carbonate?

The canonical SMILES for 2-bromoethyl [(2S,3R,4R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]-3-hydroxy-4-methylhex-5-enyl] carbonate is C=C[C@@H](C)[C@@H](O)[C@H](COC(=O)OCCBr)[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)O[C@@H]1[C@@H](C)COCc1ccc(OC)cc1.

What is the InChIKey of 2-bromoethyl [(2S,3R,4R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]-3-hydroxy-4-methylhex-5-enyl] carbonate?

The InChIKey is VOYTZPILFYKIEX-NZQASILUSA-N. The full InChI is InChI=1S/C31H51BrO8Si/c1-11-21(2)26(33)25(20-38-29(34)37-17-16-32)28(40-41(9,10)30(4,5)6)31(7)27(39-31)22(3)18-36-19-23-12-14-24(35-8)15-13-23/h11-15,21-22,25-28,33H,1,16-20H2,2-10H3/t21-,22+,25+,26-,27-,28+,31-/m1/s1.

What are the key properties of 2-bromoethyl [(2S,3R,4R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]-3-hydroxy-4-methylhex-5-enyl] carbonate?

2-bromoethyl [(2S,3R,4R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]-3-hydroxy-4-methylhex-5-enyl] carbonate has a molecular weight of 659.73 g/mol, XLogP of 6.74, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoethyl [(2S,3R,4R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]-3-hydroxy-4-methylhex-5-enyl] carbonate is sourced from PubChem (CID 11411232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).