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

C22H44O4Si2 — CID 169294482

IUPAC[(3aR,4S,5S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C22H44O4Si2/c1-15-14-16(25-27(10,11)20(2,3)4)18(26-28(12,13)21(5,6)7)19-17(15)23-22(8,9)24-19/h14,16-19H,1-13H3/t16-,17+,18+,19+/m0/s1
InChIKeyIRVMCZCQCITGOW-WJFTUGDTSA-N
MW428.76 g/mol
LogP6.25
Rot. Bonds4

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

[(3aR,4S,5S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 169294482) has the molecular formula C22H44O4Si2 and a molecular weight of 428.76 g/mol. Its IUPAC name is [(3aR,4S,5S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,4S,5S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
PubChem CID169294482
Molecular FormulaC22H44O4Si2
Molecular Weight428.76 g/mol
Exact Mass428.28
IUPAC Name[(3aR,4S,5S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C22H44O4Si2/c1-15-14-16(25-27(10,11)20(2,3)4)18(26-28(12,13)21(5,6)7)19-17(15)23-22(8,9)24-19/h14,16-19H,1-13H3/t16-,17+,18+,19+/m0/s1
InChIKeyIRVMCZCQCITGOW-WJFTUGDTSA-N
XLogP6.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.76
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,4S,7aR)-6-[(E)-2-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]ethenyl]-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
CID 10875670
[(3aR,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
CID 10935827
[(3aR,6R,7S,7aR)-6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-iodobut-2-enyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-triethylsilane
CID 11519996
[(E,2R)-7-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 44515760
[(3aR,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane
CID 46180361
2-[2-(tert-Butyldimethylsilanyloxy)ethyl]-6-[6-(tert-butyldimethylsilanyloxyhept-1-en 3-(2-methoxyethoxymethoxy)tetrahydropyran
CID 46894696
[(3aS,4S,5R,7aS)-7-iodo-4-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tri(propan-2-yl)silane
CID 72190643
tert-butyl-[(1R,2S,6S)-2-methoxy-6-(methoxymethoxy)-3-trimethylsilyloxycyclohex-3-en-1-yl]oxy-dimethylsilane
CID 134836950
tert-butyl-[[(2R,6R)-2-[[(2S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3,6-dihydro-2H-pyran-2-yl]methyl]-4-methyl-3,6-dihydro-2H-pyran-6-yl]methoxy]-dimethylsilane
CID 134979961
[(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
CID 135026574
[(3aR,4S,5S,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 11071047
[(3aS,4S,7aS)-2,6-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
CID 58864890

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,4S,5S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane (CID 169294482) is [(3aR,4S,5S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,4S,5S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,4S,5S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane is CC1=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aR,4S,5S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is IRVMCZCQCITGOW-WJFTUGDTSA-N. The full InChI is InChI=1S/C22H44O4Si2/c1-15-14-16(25-27(10,11)20(2,3)4)18(26-28(12,13)21(5,6)7)19-17(15)23-22(8,9)24-19/h14,16-19H,1-13H3/t16-,17+,18+,19+/m0/s1.
What are the key properties of [(3aR,4S,5S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane?
[(3aR,4S,5S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 428.76 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 169294482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).