(4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-2-en-1-ol

C27H45BrO4Si2 — CID 11050057

IUPAC(4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-2-en-1-ol
SMILESC/C(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1(O)CC#CCBr)=C/CO
InChIInChI=1S/C27H45BrO4Si2/c1-21(16-19-29)14-15-22-20-23(31-33(8,9)25(2,3)4)24(27(22,30)17-12-13-18-28)32-34(10,11)26(5,6)7/h16,20,23-24,29-30H,17-19H2,1-11H3/b21-16-/t23-,24+,27?/m1/s1
InChIKeyKCSOFKVVLKNXIW-PEVNDGDFSA-N
MW569.73 g/mol
LogP6.17
Rot. Bonds6

About (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-2-en-1-ol

(4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-2-en-1-ol (PubChem CID 11050057) has the molecular formula C27H45BrO4Si2 and a molecular weight of 569.73 g/mol. Its IUPAC name is (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-2-en-1-ol.

Molecular Properties

Compound Name(4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-2-en-1-ol
PubChem CID11050057
Molecular FormulaC27H45BrO4Si2
Molecular Weight569.73 g/mol
Exact Mass568.20
IUPAC Name(4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-2-en-1-ol
SMILESC/C(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1(O)CC#CCBr)=C/CO
InChIInChI=1S/C27H45BrO4Si2/c1-21(16-19-29)14-15-22-20-23(31-33(8,9)25(2,3)4)24(27(22,30)17-12-13-18-28)32-34(10,11)26(5,6)7/h16,20,23-24,29-30H,17-19H2,1-11H3/b21-16-/t23-,24+,27?/m1/s1
InChIKeyKCSOFKVVLKNXIW-PEVNDGDFSA-N
XLogP6.17
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-2-en-1-ol?
The IUPAC name of (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-2-en-1-ol (CID 11050057) is (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-2-en-1-ol.
What is the SMILES notation for (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-2-en-1-ol?
The canonical SMILES for (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-2-en-1-ol is C/C(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1(O)CC#CCBr)=C/CO.
What is the InChIKey of (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-2-en-1-ol?
The InChIKey is KCSOFKVVLKNXIW-PEVNDGDFSA-N. The full InChI is InChI=1S/C27H45BrO4Si2/c1-21(16-19-29)14-15-22-20-23(31-33(8,9)25(2,3)4)24(27(22,30)17-12-13-18-28)32-34(10,11)26(5,6)7/h16,20,23-24,29-30H,17-19H2,1-11H3/b21-16-/t23-,24+,27?/m1/s1.
What are the key properties of (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-2-en-1-ol?
(4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-2-en-1-ol has a molecular weight of 569.73 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-2-en-1-ol is sourced from PubChem (CID 11050057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).