methyl (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate

C16H31BrO4Si — CID 86591974

IUPACmethyl (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate
SMILESCOC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C(C)Br
InChIInChI=1S/C16H31BrO4Si/c1-11(17)14(19)16(5,6)12(10-13(18)20-7)21-22(8,9)15(2,3)4/h11-12H,10H2,1-9H3/t11?,12-/m0/s1
InChIKeyAQJWICQHCRFZPE-KIYNQFGBSA-N
MW395.41 g/mol
LogP4.32
Rot. Bonds7

About methyl (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate

methyl (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate (PubChem CID 86591974) has the molecular formula C16H31BrO4Si and a molecular weight of 395.41 g/mol. Its IUPAC name is methyl (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate.

Molecular Properties

Compound Namemethyl (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate
PubChem CID86591974
Molecular FormulaC16H31BrO4Si
Molecular Weight395.41 g/mol
Exact Mass394.12
IUPAC Namemethyl (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate
SMILESCOC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C(C)Br
InChIInChI=1S/C16H31BrO4Si/c1-11(17)14(19)16(5,6)12(10-13(18)20-7)21-22(8,9)15(2,3)4/h11-12H,10H2,1-9H3/t11?,12-/m0/s1
InChIKeyAQJWICQHCRFZPE-KIYNQFGBSA-N
XLogP4.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate?
The IUPAC name of methyl (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate (CID 86591974) is methyl (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate.
What is the SMILES notation for methyl (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate?
The canonical SMILES for methyl (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate is COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C(C)Br.
What is the InChIKey of methyl (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate?
The InChIKey is AQJWICQHCRFZPE-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H31BrO4Si/c1-11(17)14(19)16(5,6)12(10-13(18)20-7)21-22(8,9)15(2,3)4/h11-12H,10H2,1-9H3/t11?,12-/m0/s1.
What are the key properties of methyl (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate?
methyl (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate has a molecular weight of 395.41 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate is sourced from PubChem (CID 86591974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).