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

C21H41BrO4Si2 — CID 10838893

IUPAC[(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C=C(Br)[C@H]2O1
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
InChIKeyDCGMTPHNTUBKKV-BRSBDYLESA-N
MW493.63 g/mol
LogP6.58
Rot. Bonds4

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

[(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10838893) has the molecular formula C21H41BrO4Si2 and a molecular weight of 493.63 g/mol. Its IUPAC name is [(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-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-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10838893
Molecular FormulaC21H41BrO4Si2
Molecular Weight493.63 g/mol
Exact Mass492.17
IUPAC Name[(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C=C(Br)[C@H]2O1
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
InChIKeyDCGMTPHNTUBKKV-BRSBDYLESA-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 ≤ 500493.63
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-2,2-dimethyl-3a,4,5,7a-tetrahydro-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-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane (CID 10838893) is [(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-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-2,2-dimethyl-3a,4,5,7a-tetrahydro-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-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane is CC1(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C=C(Br)[C@H]2O1.
What is the InChIKey of [(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is DCGMTPHNTUBKKV-BRSBDYLESA-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.
What are the key properties of [(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane?
[(3aR,4S,5R,7aS)-7-bromo-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 493.63 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-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10838893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).