[(1R,2S,5S,6R)-3-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxycyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane

C25H53BrO4Si3 — CID 11124731

About [(1R,2S,5S,6R)-3-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxycyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane

[(1R,2S,5S,6R)-3-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxycyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11124731) has the molecular formula C25H53BrO4Si3 and a molecular weight of 581.86 g/mol. Its IUPAC name is [(1R,2S,5S,6R)-3-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxycyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1R,2S,5S,6R)-3-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxycyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 11124731
• Molecular Formula: C25H53BrO4Si3
• Molecular Weight: 581.86 g/mol
• Exact Mass: 580.24
• IUPAC Name: [(1R,2S,5S,6R)-3-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxycyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CO[C@@H]1C(Br)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H53BrO4Si3/c1-23(2,3)31(11,12)28-19-17-18(26)20(27-10)22(30-33(15,16)25(7,8)9)21(19)29-32(13,14)24(4,5)6/h17,19-22H,1-16H3/t19-,20+,21+,22+/m0/s1
• InChIKey: XHZCSCSYFLYLHO-DXBBTUNJSA-N
• XLogP: 8.47
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.86
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6R)-3-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxycyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1R,2S,5S,6R)-3-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxycyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane (CID 11124731) is [(1R,2S,5S,6R)-3-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxycyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1R,2S,5S,6R)-3-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxycyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1R,2S,5S,6R)-3-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxycyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane is CO[C@@H]1C(Br)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1R,2S,5S,6R)-3-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxycyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is XHZCSCSYFLYLHO-DXBBTUNJSA-N. The full InChI is InChI=1S/C25H53BrO4Si3/c1-23(2,3)31(11,12)28-19-17-18(26)20(27-10)22(30-33(15,16)25(7,8)9)21(19)29-32(13,14)24(4,5)6/h17,19-22H,1-16H3/t19-,20+,21+,22+/m0/s1.

What are the key properties of [(1R,2S,5S,6R)-3-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxycyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane?

[(1R,2S,5S,6R)-3-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxycyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 581.86 g/mol, XLogP of 8.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5S,6R)-3-bromo-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxycyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11124731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).