(3aR,7S,7aS)-5-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one

C15H25BrO4Si — CID 10339544

IUPAC(3aR,7S,7aS)-5-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C(Br)C(=O)[C@@H]2O1
InChIInChI=1S/C15H25BrO4Si/c1-14(2,3)21(6,7)20-10-8-9(16)11(17)13-12(10)18-15(4,5)19-13/h8,10,12-13H,1-7H3/t10-,12+,13-/m0/s1
InChIKeyMGMBOLUOKGSANN-UHTWSYAYSA-N
MW377.35 g/mol
LogP3.76
Rot. Bonds2

About (3aR,7S,7aS)-5-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one

(3aR,7S,7aS)-5-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (PubChem CID 10339544) has the molecular formula C15H25BrO4Si and a molecular weight of 377.35 g/mol. Its IUPAC name is (3aR,7S,7aS)-5-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aR,7S,7aS)-5-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
PubChem CID10339544
Molecular FormulaC15H25BrO4Si
Molecular Weight377.35 g/mol
Exact Mass376.07
IUPAC Name(3aR,7S,7aS)-5-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C(Br)C(=O)[C@@H]2O1
InChIInChI=1S/C15H25BrO4Si/c1-14(2,3)21(6,7)20-10-8-9(16)11(17)13-12(10)18-15(4,5)19-13/h8,10,12-13H,1-7H3/t10-,12+,13-/m0/s1
InChIKeyMGMBOLUOKGSANN-UHTWSYAYSA-N
XLogP3.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-iodo-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10002445
(1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10639312
(1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11255627
(3aR,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 14679840
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10447431
(1R,5R,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10543628
(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 11120083
(1S,5R,6R)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11771543
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 101392499

Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aS)-5-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aR,7S,7aS)-5-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (CID 10339544) is (3aR,7S,7aS)-5-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aR,7S,7aS)-5-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aR,7S,7aS)-5-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is CC1(C)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C=C(Br)C(=O)[C@@H]2O1.
What is the InChIKey of (3aR,7S,7aS)-5-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is MGMBOLUOKGSANN-UHTWSYAYSA-N. The full InChI is InChI=1S/C15H25BrO4Si/c1-14(2,3)21(6,7)20-10-8-9(16)11(17)13-12(10)18-15(4,5)19-13/h8,10,12-13H,1-7H3/t10-,12+,13-/m0/s1.
What are the key properties of (3aR,7S,7aS)-5-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
(3aR,7S,7aS)-5-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 377.35 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aS)-5-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 10339544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).