[1-[tert-butyl(dimethyl)silyl]oxy-1,1,2,3,3,3-hexadeuteriopropan-2-yl] bis(1-chloropropan-2-yl) phosphate

C15H33Cl2O5PSi — CID 169434384

IUPAC[1-[tert-butyl(dimethyl)silyl]oxy-1,1,2,3,3,3-hexadeuteriopropan-2-yl] bis(1-chloropropan-2-yl) phosphate
SMILES[2H]C([2H])([2H])C([2H])(OP(=O)(OC(C)CCl)OC(C)CCl)C([2H])([2H])O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H33Cl2O5PSi/c1-12(9-16)20-23(18,21-13(2)10-17)22-14(3)11-19-24(7,8)15(4,5)6/h12-14H,9-11H2,1-8H3/i3D3,11D2,14D
InChIKeyDOPGRYYAHZTZKQ-GCZSSUGRSA-N
MW429.43 g/mol
LogP5.81
Rot. Bonds12

About [1-[tert-butyl(dimethyl)silyl]oxy-1,1,2,3,3,3-hexadeuteriopropan-2-yl] bis(1-chloropropan-2-yl) phosphate

[1-[tert-butyl(dimethyl)silyl]oxy-1,1,2,3,3,3-hexadeuteriopropan-2-yl] bis(1-chloropropan-2-yl) phosphate (PubChem CID 169434384) has the molecular formula C15H33Cl2O5PSi and a molecular weight of 429.43 g/mol. Its IUPAC name is [1-[tert-butyl(dimethyl)silyl]oxy-1,1,2,3,3,3-hexadeuteriopropan-2-yl] bis(1-chloropropan-2-yl) phosphate.

Molecular Properties

Compound Name[1-[tert-butyl(dimethyl)silyl]oxy-1,1,2,3,3,3-hexadeuteriopropan-2-yl] bis(1-chloropropan-2-yl) phosphate
PubChem CID169434384
Molecular FormulaC15H33Cl2O5PSi
Molecular Weight429.43 g/mol
Exact Mass428.16
IUPAC Name[1-[tert-butyl(dimethyl)silyl]oxy-1,1,2,3,3,3-hexadeuteriopropan-2-yl] bis(1-chloropropan-2-yl) phosphate
SMILES[2H]C([2H])([2H])C([2H])(OP(=O)(OC(C)CCl)OC(C)CCl)C([2H])([2H])O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H33Cl2O5PSi/c1-12(9-16)20-23(18,21-13(2)10-17)22-14(3)11-19-24(7,8)15(4,5)6/h12-14H,9-11H2,1-8H3/i3D3,11D2,14D
InChIKeyDOPGRYYAHZTZKQ-GCZSSUGRSA-N
XLogP5.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tris[(2R)-1-chloropropan-2-yl] phosphate
CID 91827061
tert-butyl-(chloromethoxy)-dimethylsilane
CID 14145745
1-chloropropan-2-yl bis(3-chloropropyl) phosphate
CID 567512
(3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-di(propan-2-yloxy)phosphorylpentanal
CID 23658822
[5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(3-methoxybutan-2-yl)-2,4,6-trimethylheptoxy]-tert-butyl-dimethylsilane
CID 58822508
tributan-2-yl phosphate
CID 11482502
[2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropoxy]-tert-butyl-dimethylsilane
CID 125380572
[(3S)-3-bromobutoxy]-tert-butyl-dimethylsilane
CID 125499133
1-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 13175134
tert-butyl-[(2S)-2-fluoropropoxy]-dimethylsilane
CID 141238974
1-amino-5-[tert-butyl(dimethyl)silyl]oxypentan-2-ol
CID 101445135
1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628559

Frequently Asked Questions

What is the IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-1,1,2,3,3,3-hexadeuteriopropan-2-yl] bis(1-chloropropan-2-yl) phosphate?
The IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-1,1,2,3,3,3-hexadeuteriopropan-2-yl] bis(1-chloropropan-2-yl) phosphate (CID 169434384) is [1-[tert-butyl(dimethyl)silyl]oxy-1,1,2,3,3,3-hexadeuteriopropan-2-yl] bis(1-chloropropan-2-yl) phosphate.
What is the SMILES notation for [1-[tert-butyl(dimethyl)silyl]oxy-1,1,2,3,3,3-hexadeuteriopropan-2-yl] bis(1-chloropropan-2-yl) phosphate?
The canonical SMILES for [1-[tert-butyl(dimethyl)silyl]oxy-1,1,2,3,3,3-hexadeuteriopropan-2-yl] bis(1-chloropropan-2-yl) phosphate is [2H]C([2H])([2H])C([2H])(OP(=O)(OC(C)CCl)OC(C)CCl)C([2H])([2H])O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [1-[tert-butyl(dimethyl)silyl]oxy-1,1,2,3,3,3-hexadeuteriopropan-2-yl] bis(1-chloropropan-2-yl) phosphate?
The InChIKey is DOPGRYYAHZTZKQ-GCZSSUGRSA-N. The full InChI is InChI=1S/C15H33Cl2O5PSi/c1-12(9-16)20-23(18,21-13(2)10-17)22-14(3)11-19-24(7,8)15(4,5)6/h12-14H,9-11H2,1-8H3/i3D3,11D2,14D.
What are the key properties of [1-[tert-butyl(dimethyl)silyl]oxy-1,1,2,3,3,3-hexadeuteriopropan-2-yl] bis(1-chloropropan-2-yl) phosphate?
[1-[tert-butyl(dimethyl)silyl]oxy-1,1,2,3,3,3-hexadeuteriopropan-2-yl] bis(1-chloropropan-2-yl) phosphate has a molecular weight of 429.43 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[tert-butyl(dimethyl)silyl]oxy-1,1,2,3,3,3-hexadeuteriopropan-2-yl] bis(1-chloropropan-2-yl) phosphate is sourced from PubChem (CID 169434384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).