[(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,6,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane

C21H41BrO4Si2 — CID 10672952

IUPAC[(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,6,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
SMILES[2H]C1=C(Br)[C@@]2([2H])OC(C)(C)O[C@@]2([2H])[C@]([2H])(O[Si](C)(C)C(C)(C)C)[C@]1([2H])O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H41BrO4Si2/c1-19(2,3)27(9,10)25-15-13-14(22)16-18(24-21(7,8)23-16)17(15)26-28(11,12)20(4,5)6/h13,15-18H,1-12H3/t15-,16-,17-,18-/m1/s1/i13D,15D,16D,17D,18D
InChIKeyDCGMTPHNTUBKKV-CEVNBMINSA-N
MW498.66 g/mol
LogP6.58
Rot. Bonds4

About [(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,6,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane

[(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,6,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10672952) has the molecular formula C21H41BrO4Si2 and a molecular weight of 498.66 g/mol. Its IUPAC name is [(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,6,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,6,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10672952
Molecular FormulaC21H41BrO4Si2
Molecular Weight498.66 g/mol
Exact Mass497.20
IUPAC Name[(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,6,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
SMILES[2H]C1=C(Br)[C@@]2([2H])OC(C)(C)O[C@@]2([2H])[C@]([2H])(O[Si](C)(C)C(C)(C)C)[C@]1([2H])O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H41BrO4Si2/c1-19(2,3)27(9,10)25-15-13-14(22)16-18(24-21(7,8)23-16)17(15)26-28(11,12)20(4,5)6/h13,15-18H,1-12H3/t15-,16-,17-,18-/m1/s1/i13D,15D,16D,17D,18D
InChIKeyDCGMTPHNTUBKKV-CEVNBMINSA-N
XLogP6.58
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 56.58
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 [(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,6,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,6,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane (CID 10672952) is [(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,6,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,6,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,6,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane is [2H]C1=C(Br)[C@@]2([2H])OC(C)(C)O[C@@]2([2H])[C@]([2H])(O[Si](C)(C)C(C)(C)C)[C@]1([2H])O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,6,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is DCGMTPHNTUBKKV-CEVNBMINSA-N. The full InChI is InChI=1S/C21H41BrO4Si2/c1-19(2,3)27(9,10)25-15-13-14(22)16-18(24-21(7,8)23-16)17(15)26-28(11,12)20(4,5)6/h13,15-18H,1-12H3/t15-,16-,17-,18-/m1/s1/i13D,15D,16D,17D,18D.
What are the key properties of [(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,6,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane?
[(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,6,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 498.66 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3a,4,5,6,7a-pentadeuterio-2,2-dimethyl-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10672952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).