[(1S)-1-[(2R,3aS,5R,7Z,9aS)-2-(3-bromopropa-1,2-dienyl)-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-5-yl]propoxy]-tert-butyl-dimethylsilane

C21H35BrO3Si — CID 101237782

IUPAC[(1S)-1-[(2R,3aS,5R,7Z,9aS)-2-(3-bromopropa-1,2-dienyl)-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-5-yl]propoxy]-tert-butyl-dimethylsilane
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\C[C@@H]2O[C@@H](C=C=CBr)C[C@@H]2O1
InChIInChI=1S/C21H35BrO3Si/c1-7-17(25-26(5,6)21(2,3)4)18-12-8-9-13-19-20(24-18)15-16(23-19)11-10-14-22/h8-9,11,14,16-20H,7,12-13,15H2,1-6H3/b9-8-/t10?,16-,17-,18+,19-,20-/m0/s1
InChIKeyNNAFOANBZDYXOF-FWZAUCOISA-N
MW443.50 g/mol
LogP6.11
Rot. Bonds5

About [(1S)-1-[(2R,3aS,5R,7Z,9aS)-2-(3-bromopropa-1,2-dienyl)-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-5-yl]propoxy]-tert-butyl-dimethylsilane

[(1S)-1-[(2R,3aS,5R,7Z,9aS)-2-(3-bromopropa-1,2-dienyl)-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-5-yl]propoxy]-tert-butyl-dimethylsilane (PubChem CID 101237782) has the molecular formula C21H35BrO3Si and a molecular weight of 443.50 g/mol. Its IUPAC name is [(1S)-1-[(2R,3aS,5R,7Z,9aS)-2-(3-bromopropa-1,2-dienyl)-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-5-yl]propoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S)-1-[(2R,3aS,5R,7Z,9aS)-2-(3-bromopropa-1,2-dienyl)-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-5-yl]propoxy]-tert-butyl-dimethylsilane
PubChem CID101237782
Molecular FormulaC21H35BrO3Si
Molecular Weight443.50 g/mol
Exact Mass442.15
IUPAC Name[(1S)-1-[(2R,3aS,5R,7Z,9aS)-2-(3-bromopropa-1,2-dienyl)-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-5-yl]propoxy]-tert-butyl-dimethylsilane
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\C[C@@H]2O[C@@H](C=C=CBr)C[C@@H]2O1
InChIInChI=1S/C21H35BrO3Si/c1-7-17(25-26(5,6)21(2,3)4)18-12-8-9-13-19-20(24-18)15-16(23-19)11-10-14-22/h8-9,11,14,16-20H,7,12-13,15H2,1-6H3/b9-8-/t10?,16-,17-,18+,19-,20-/m0/s1
InChIKeyNNAFOANBZDYXOF-FWZAUCOISA-N
XLogP6.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(2R,3aS,5R,7Z,9aS)-2-(3-bromopropa-1,2-dienyl)-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-5-yl]propoxy]-tert-butyl-dimethylsilane with MolForge

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Related Compounds

tert-butyl-dimethyl-[(1R)-1-[(2S)-4-methyl-2,5-dihydrofuran-2-yl]hex-5-enoxy]silane
CID 10732731
tert-butyl-dimethyl-[(1S)-1-[(2S)-4-methyl-2,5-dihydrofuran-2-yl]hex-5-enoxy]silane
CID 10803913
2-[(2R,6R)-2-[4-(bromomethyl)pent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy-tert-butyl-dimethylsilane
CID 59027010
[(E,1S)-1-[(2S,3aR,5R,6aR)-2-(3-bromopropa-1,2-dienyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]hex-3-enoxy]-tert-butyl-dimethylsilane
CID 10388682
[(2R,3S)-3-[(2-bromocyclopenten-1-yl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 21670243
tert-butyl-dimethyl-[(1S)-1-[(2R)-4-methyl-2,5-dihydrofuran-2-yl]hex-5-enoxy]silane
CID 101012753
tert-butyl-dimethyl-[(1R)-1-[(2R)-4-methyl-2,5-dihydrofuran-2-yl]hex-5-enoxy]silane
CID 101012755
[(2R,3aS,5R,6R,8Z,10aS)-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-6-yl]oxy-triethylsilane
CID 101161525
[(2R,3aS,5R,6S,8Z,10aS)-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,10,10a-octahydrofuro[3,2-b]oxonin-6-yl]oxy-triethylsilane
CID 101199008

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2R,3aS,5R,7Z,9aS)-2-(3-bromopropa-1,2-dienyl)-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-5-yl]propoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(1S)-1-[(2R,3aS,5R,7Z,9aS)-2-(3-bromopropa-1,2-dienyl)-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-5-yl]propoxy]-tert-butyl-dimethylsilane (CID 101237782) is [(1S)-1-[(2R,3aS,5R,7Z,9aS)-2-(3-bromopropa-1,2-dienyl)-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-5-yl]propoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S)-1-[(2R,3aS,5R,7Z,9aS)-2-(3-bromopropa-1,2-dienyl)-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-5-yl]propoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S)-1-[(2R,3aS,5R,7Z,9aS)-2-(3-bromopropa-1,2-dienyl)-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-5-yl]propoxy]-tert-butyl-dimethylsilane is CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\C[C@@H]2O[C@@H](C=C=CBr)C[C@@H]2O1.
What is the InChIKey of [(1S)-1-[(2R,3aS,5R,7Z,9aS)-2-(3-bromopropa-1,2-dienyl)-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-5-yl]propoxy]-tert-butyl-dimethylsilane?
The InChIKey is NNAFOANBZDYXOF-FWZAUCOISA-N. The full InChI is InChI=1S/C21H35BrO3Si/c1-7-17(25-26(5,6)21(2,3)4)18-12-8-9-13-19-20(24-18)15-16(23-19)11-10-14-22/h8-9,11,14,16-20H,7,12-13,15H2,1-6H3/b9-8-/t10?,16-,17-,18+,19-,20-/m0/s1.
What are the key properties of [(1S)-1-[(2R,3aS,5R,7Z,9aS)-2-(3-bromopropa-1,2-dienyl)-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-5-yl]propoxy]-tert-butyl-dimethylsilane?
[(1S)-1-[(2R,3aS,5R,7Z,9aS)-2-(3-bromopropa-1,2-dienyl)-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-5-yl]propoxy]-tert-butyl-dimethylsilane has a molecular weight of 443.50 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2R,3aS,5R,7Z,9aS)-2-(3-bromopropa-1,2-dienyl)-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-5-yl]propoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 101237782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).