[(2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,7,8-tetrahydro-2H-oxocin-3-yl]oxy-tert-butyl-dimethylsilane

C23H47BrO3Si2 — CID 11454975

IUPAC[(2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,7,8-tetrahydro-2H-oxocin-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCC[C@H](Br)[C@H]1C/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H47BrO3Si2/c1-12-18(24)19-15-13-14-16-20(27-29(10,11)23(5,6)7)21(26-19)17-25-28(8,9)22(2,3)4/h13-14,18-21H,12,15-17H2,1-11H3/b14-13-/t18-,19+,20-,21-/m0/s1
InChIKeyAELNKDLICISRTD-PCQJNFEKSA-N
MW507.70 g/mol
LogP7.68
Rot. Bonds7

About [(2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,7,8-tetrahydro-2H-oxocin-3-yl]oxy-tert-butyl-dimethylsilane

[(2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,7,8-tetrahydro-2H-oxocin-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11454975) has the molecular formula C23H47BrO3Si2 and a molecular weight of 507.70 g/mol. Its IUPAC name is [(2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,7,8-tetrahydro-2H-oxocin-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,7,8-tetrahydro-2H-oxocin-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11454975
Molecular FormulaC23H47BrO3Si2
Molecular Weight507.70 g/mol
Exact Mass506.22
IUPAC Name[(2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,7,8-tetrahydro-2H-oxocin-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCC[C@H](Br)[C@H]1C/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H47BrO3Si2/c1-12-18(24)19-15-13-14-16-20(27-29(10,11)23(5,6)7)21(26-19)17-25-28(8,9)22(2,3)4/h13-14,18-21H,12,15-17H2,1-11H3/b14-13-/t18-,19+,20-,21-/m0/s1
InChIKeyAELNKDLICISRTD-PCQJNFEKSA-N
XLogP7.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,7,8-tetrahydro-2H-oxocin-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,7,8-tetrahydro-2H-oxocin-3-yl]oxy-tert-butyl-dimethylsilane (CID 11454975) is [(2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,7,8-tetrahydro-2H-oxocin-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,7,8-tetrahydro-2H-oxocin-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,7,8-tetrahydro-2H-oxocin-3-yl]oxy-tert-butyl-dimethylsilane is CC[C@H](Br)[C@H]1C/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,7,8-tetrahydro-2H-oxocin-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is AELNKDLICISRTD-PCQJNFEKSA-N. The full InChI is InChI=1S/C23H47BrO3Si2/c1-12-18(24)19-15-13-14-16-20(27-29(10,11)23(5,6)7)21(26-19)17-25-28(8,9)22(2,3)4/h13-14,18-21H,12,15-17H2,1-11H3/b14-13-/t18-,19+,20-,21-/m0/s1.
What are the key properties of [(2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,7,8-tetrahydro-2H-oxocin-3-yl]oxy-tert-butyl-dimethylsilane?
[(2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,7,8-tetrahydro-2H-oxocin-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 507.70 g/mol, XLogP of 7.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,7,8-tetrahydro-2H-oxocin-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11454975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).