(3S,5R,6R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-6-phenylmethoxynonanal

C32H47BrO6Si — CID 10532125

About (3S,5R,6R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-6-phenylmethoxynonanal

(3S,5R,6R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-6-phenylmethoxynonanal (PubChem CID 10532125) has the molecular formula C32H47BrO6Si and a molecular weight of 635.71 g/mol. Its IUPAC name is (3S,5R,6R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-6-phenylmethoxynonanal.

Molecular Properties

• Compound Name: (3S,5R,6R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-6-phenylmethoxynonanal
• PubChem CID: 10532125
• Molecular Formula: C32H47BrO6Si
• Molecular Weight: 635.71 g/mol
• Exact Mass: 634.23
• IUPAC Name: (3S,5R,6R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-6-phenylmethoxynonanal
• SMILES: COc1ccc(CO[C@@H]([C@@H](OCc2ccccc2)C(=O)C(C)Br)C(C)(C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C)cc1
• InChI: InChI=1S/C32H47BrO6Si/c1-23(33)28(35)29(37-21-24-13-11-10-12-14-24)30(38-22-25-15-17-26(36-7)18-16-25)32(5,6)27(19-20-34)39-40(8,9)31(2,3)4/h10-18,20,23,27,29-30H,19,21-22H2,1-9H3/t23?,27-,29-,30-/m0/s1
• InChIKey: AZJHQJLQPCGZAX-YISNZFHHSA-N
• XLogP: 7.52
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.71
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-6-phenylmethoxynonanal?

The IUPAC name of (3S,5R,6R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-6-phenylmethoxynonanal (CID 10532125) is (3S,5R,6R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-6-phenylmethoxynonanal.

What is the SMILES notation for (3S,5R,6R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-6-phenylmethoxynonanal?

The canonical SMILES for (3S,5R,6R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-6-phenylmethoxynonanal is COc1ccc(CO[C@@H]([C@@H](OCc2ccccc2)C(=O)C(C)Br)C(C)(C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C)cc1.

What is the InChIKey of (3S,5R,6R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-6-phenylmethoxynonanal?

The InChIKey is AZJHQJLQPCGZAX-YISNZFHHSA-N. The full InChI is InChI=1S/C32H47BrO6Si/c1-23(33)28(35)29(37-21-24-13-11-10-12-14-24)30(38-22-25-15-17-26(36-7)18-16-25)32(5,6)27(19-20-34)39-40(8,9)31(2,3)4/h10-18,20,23,27,29-30H,19,21-22H2,1-9H3/t23?,27-,29-,30-/m0/s1.

What are the key properties of (3S,5R,6R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-6-phenylmethoxynonanal?

(3S,5R,6R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-6-phenylmethoxynonanal has a molecular weight of 635.71 g/mol, XLogP of 7.52, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-6-phenylmethoxynonanal is sourced from PubChem (CID 10532125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).