2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-tert-butylsilyloxypropan-2-yl)pyran-4-one

C18H33BrO4Si2 — CID 131728523

IUPAC2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-tert-butylsilyloxypropan-2-yl)pyran-4-one
SMILESCC(C)(C)[SiH2]OC(C)(C)c1cc(=O)c(O[Si](C)(C)C(C)(C)C)c(Br)o1
InChIInChI=1S/C18H33BrO4Si2/c1-16(2,3)24-23-18(7,8)13-11-12(20)14(15(19)21-13)22-25(9,10)17(4,5)6/h11H,24H2,1-10H3
InChIKeySACHJJPCTYDNRT-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.34
Rot. Bonds5

About 2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-tert-butylsilyloxypropan-2-yl)pyran-4-one

2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-tert-butylsilyloxypropan-2-yl)pyran-4-one (PubChem CID 131728523) has the molecular formula C18H33BrO4Si2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-tert-butylsilyloxypropan-2-yl)pyran-4-one.

Molecular Properties

Compound Name2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-tert-butylsilyloxypropan-2-yl)pyran-4-one
PubChem CID131728523
Molecular FormulaC18H33BrO4Si2
Molecular Weight449.53 g/mol
Exact Mass448.11
IUPAC Name2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-tert-butylsilyloxypropan-2-yl)pyran-4-one
SMILESCC(C)(C)[SiH2]OC(C)(C)c1cc(=O)c(O[Si](C)(C)C(C)(C)C)c(Br)o1
InChIInChI=1S/C18H33BrO4Si2/c1-16(2,3)24-23-18(7,8)13-11-12(20)14(15(19)21-13)22-25(9,10)17(4,5)6/h11H,24H2,1-10H3
InChIKeySACHJJPCTYDNRT-UHFFFAOYSA-N
XLogP5.34
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-tert-butylsilyloxypropan-2-yl)pyran-4-one?
The IUPAC name of 2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-tert-butylsilyloxypropan-2-yl)pyran-4-one (CID 131728523) is 2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-tert-butylsilyloxypropan-2-yl)pyran-4-one.
What is the SMILES notation for 2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-tert-butylsilyloxypropan-2-yl)pyran-4-one?
The canonical SMILES for 2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-tert-butylsilyloxypropan-2-yl)pyran-4-one is CC(C)(C)[SiH2]OC(C)(C)c1cc(=O)c(O[Si](C)(C)C(C)(C)C)c(Br)o1.
What is the InChIKey of 2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-tert-butylsilyloxypropan-2-yl)pyran-4-one?
The InChIKey is SACHJJPCTYDNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33BrO4Si2/c1-16(2,3)24-23-18(7,8)13-11-12(20)14(15(19)21-13)22-25(9,10)17(4,5)6/h11H,24H2,1-10H3.
What are the key properties of 2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-tert-butylsilyloxypropan-2-yl)pyran-4-one?
2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-tert-butylsilyloxypropan-2-yl)pyran-4-one has a molecular weight of 449.53 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-tert-butylsilyloxypropan-2-yl)pyran-4-one is sourced from PubChem (CID 131728523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).