[(1R,2S,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-tert-butyl-dimethylsilane

C35H53BrO6Si — CID 57121778

IUPAC[(1R,2S,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-tert-butyl-dimethylsilane
SMILESC#C[C@@H](Br)C[C@H]1[C@H](C(=CCCOc2ccccc2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H53BrO6Si/c1-7-26(36)24-28-30(42-43(5,6)35(2,3)4)25-31(41-33-20-12-14-22-39-33)34(28)29(40-32-19-11-13-21-38-32)18-15-23-37-27-16-9-8-10-17-27/h1,8-10,16-18,26,28,30-34H,11-15,19-25H2,2-6H3/t26-,28-,30-,31+,32?,33?,34-/m1/s1
InChIKeyGZBNQZXYNDTVLP-SHLGVIEZSA-N
MW677.79 g/mol
LogP8.61
Rot. Bonds13

About [(1R,2S,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-tert-butyl-dimethylsilane

[(1R,2S,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-tert-butyl-dimethylsilane (PubChem CID 57121778) has the molecular formula C35H53BrO6Si and a molecular weight of 677.79 g/mol. Its IUPAC name is [(1R,2S,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,2S,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-tert-butyl-dimethylsilane
PubChem CID57121778
Molecular FormulaC35H53BrO6Si
Molecular Weight677.79 g/mol
Exact Mass676.28
IUPAC Name[(1R,2S,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-tert-butyl-dimethylsilane
SMILESC#C[C@@H](Br)C[C@H]1[C@H](C(=CCCOc2ccccc2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H53BrO6Si/c1-7-26(36)24-28-30(42-43(5,6)35(2,3)4)25-31(41-33-20-12-14-22-39-33)34(28)29(40-32-19-11-13-21-38-32)18-15-23-37-27-16-9-8-10-17-27/h1,8-10,16-18,26,28,30-34H,11-15,19-25H2,2-6H3/t26-,28-,30-,31+,32?,33?,34-/m1/s1
InChIKeyGZBNQZXYNDTVLP-SHLGVIEZSA-N
XLogP8.61
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.79
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1R,2S,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,2S,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-tert-butyl-dimethylsilane (CID 57121778) is [(1R,2S,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,2S,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,2S,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-tert-butyl-dimethylsilane is C#C[C@@H](Br)C[C@H]1[C@H](C(=CCCOc2ccccc2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,2S,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-tert-butyl-dimethylsilane?
The InChIKey is GZBNQZXYNDTVLP-SHLGVIEZSA-N. The full InChI is InChI=1S/C35H53BrO6Si/c1-7-26(36)24-28-30(42-43(5,6)35(2,3)4)25-31(41-33-20-12-14-22-39-33)34(28)29(40-32-19-11-13-21-38-32)18-15-23-37-27-16-9-8-10-17-27/h1,8-10,16-18,26,28,30-34H,11-15,19-25H2,2-6H3/t26-,28-,30-,31+,32?,33?,34-/m1/s1.
What are the key properties of [(1R,2S,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-tert-butyl-dimethylsilane?
[(1R,2S,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 677.79 g/mol, XLogP of 8.61, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 57121778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).