[(1S,2R,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-tert-butyl-dimethylsilane

C36H55BrO6Si — CID 56980880

IUPAC[(1S,2R,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-tert-butyl-dimethylsilane
SMILESC#C[C@@H](Br)C[C@@H]1[C@@H](C(C)=C(CCOc2ccccc2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H55BrO6Si/c1-8-27(37)24-29-31(43-44(6,7)36(3,4)5)25-32(42-34-19-13-15-22-40-34)35(29)26(2)30(41-33-18-12-14-21-39-33)20-23-38-28-16-10-9-11-17-28/h1,9-11,16-17,27,29,31-35H,12-15,18-25H2,2-7H3/t27-,29+,31+,32+,33?,34?,35-/m1/s1
InChIKeyXYAILFCCYXYZSB-SZXVBANUSA-N
MW691.82 g/mol
LogP9.00
Rot. Bonds13

About [(1S,2R,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-tert-butyl-dimethylsilane

[(1S,2R,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-tert-butyl-dimethylsilane (PubChem CID 56980880) has the molecular formula C36H55BrO6Si and a molecular weight of 691.82 g/mol. Its IUPAC name is [(1S,2R,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2R,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-tert-butyl-dimethylsilane
PubChem CID56980880
Molecular FormulaC36H55BrO6Si
Molecular Weight691.82 g/mol
Exact Mass690.30
IUPAC Name[(1S,2R,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-tert-butyl-dimethylsilane
SMILESC#C[C@@H](Br)C[C@@H]1[C@@H](C(C)=C(CCOc2ccccc2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H55BrO6Si/c1-8-27(37)24-29-31(43-44(6,7)36(3,4)5)25-32(42-34-19-13-15-22-40-34)35(29)26(2)30(41-33-18-12-14-21-39-33)20-23-38-28-16-10-9-11-17-28/h1,9-11,16-17,27,29,31-35H,12-15,18-25H2,2-7H3/t27-,29+,31+,32+,33?,34?,35-/m1/s1
InChIKeyXYAILFCCYXYZSB-SZXVBANUSA-N
XLogP9.00
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.82
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 [(1S,2R,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-tert-butyl-dimethylsilane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[(1R,2S,3S,4S)-2-[(2S)-2-iodobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane
CID 56978905
5-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]pent-2-yne-1-sulfonic acid
CID 57053137
(2R)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]but-3-yn-2-ol
CID 173359822
butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[(E)-1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane;2-methylbenzenesulfonic acid
CID 88605028
7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 18636765
2-(2-phenoxyethoxy)oxane
CID 11736193
2-[(1R,2S,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxypentyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid
CID 18636701
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
7-[(1R,2R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-3-(oxan-2-yloxy)-5-(4-phenylbenzoyl)oxycyclopentyl]heptanoic acid
CID 18636811
2-[2-(2-phenoxyethoxy)ethoxy]oxane
CID 68537956
tert-butyl-dimethyl-[(E,3R)-5-(oxan-2-yloxy)-1-phenylpent-1-en-3-yl]oxysilane
CID 101421937
[8-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]-1-(oxan-2-yloxy)oct-6-en-2-yl] benzoate
CID 154128788

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2R,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-tert-butyl-dimethylsilane (CID 56980880) is [(1S,2R,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2R,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2R,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-tert-butyl-dimethylsilane is C#C[C@@H](Br)C[C@@H]1[C@@H](C(C)=C(CCOc2ccccc2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,2R,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-tert-butyl-dimethylsilane?
The InChIKey is XYAILFCCYXYZSB-SZXVBANUSA-N. The full InChI is InChI=1S/C36H55BrO6Si/c1-8-27(37)24-29-31(43-44(6,7)36(3,4)5)25-32(42-34-19-13-15-22-40-34)35(29)26(2)30(41-33-18-12-14-21-39-33)20-23-38-28-16-10-9-11-17-28/h1,9-11,16-17,27,29,31-35H,12-15,18-25H2,2-7H3/t27-,29+,31+,32+,33?,34?,35-/m1/s1.
What are the key properties of [(1S,2R,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-tert-butyl-dimethylsilane?
[(1S,2R,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 691.82 g/mol, XLogP of 9.00, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 56980880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).