2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol

C27H47BrO3Si2 — CID 139763900

IUPAC2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol
SMILESC#CC(C)(C)CC(C#CCC1(O)CC(O[Si](C)(C)C(C)(C)C)C=C1Br)O[Si](CC)(CC)CC
InChIInChI=1S/C27H47BrO3Si2/c1-12-26(8,9)20-22(31-33(13-2,14-3)15-4)17-16-18-27(29)21-23(19-24(27)28)30-32(10,11)25(5,6)7/h1,19,22-23,29H,13-15,18,20-21H2,2-11H3
InChIKeyLHADJQVWKHDOJV-UHFFFAOYSA-N
MW555.75 g/mol
LogP7.62
Rot. Bonds10

About 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol

2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol (PubChem CID 139763900) has the molecular formula C27H47BrO3Si2 and a molecular weight of 555.75 g/mol. Its IUPAC name is 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol.

Molecular Properties

Compound Name2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol
PubChem CID139763900
Molecular FormulaC27H47BrO3Si2
Molecular Weight555.75 g/mol
Exact Mass554.22
IUPAC Name2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol
SMILESC#CC(C)(C)CC(C#CCC1(O)CC(O[Si](C)(C)C(C)(C)C)C=C1Br)O[Si](CC)(CC)CC
InChIInChI=1S/C27H47BrO3Si2/c1-12-26(8,9)20-22(31-33(13-2,14-3)15-4)17-16-18-27(29)21-23(19-24(27)28)30-32(10,11)25(5,6)7/h1,19,22-23,29H,13-15,18,20-21H2,2-11H3
InChIKeyLHADJQVWKHDOJV-UHFFFAOYSA-N
XLogP7.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.75
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-Bromo-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol
CID 14985555
(4S)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclopent-2-en-1-ol
CID 15109376
2-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-7-triethylsilyloxy-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulen-3a-ol
CID 15233711
2,5,5-trimethyl-1-[(E)-3-methyl-5-trimethylsilyloxypent-3-en-1-ynyl]-4-trimethylsilyloxycyclopent-2-en-1-ol
CID 20340080
5-[2,5,5-Trimethyl-1-hydroxy-4-[(trimethylsilyl)oxy]-cyclopent-2-en-1-yl]-3-methyl-1-[(trimethylsilyl)oxy]-pent-2-en-4-yne
CID 54234765
(1RS,4RS)-4-hydroxy-4-(3-trimethylsilyl-2-propynyl)-2-cyclopenten-1-yl (t-butyldimethylsilyl) ether
CID 86754280
2-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-5,6,10,11-tetradehydro-3,4,7,8-tetrahydro-2H-cyclopenta[10]annulene-3a,7-diol
CID 88489575
2-Bromo-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)-4-(2-triethylsilyloxyethyl)cyclopent-2-en-1-ol
CID 139755709
2-Bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-8-tributylstannyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol
CID 139763901
2-Bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-ynylcyclopent-2-en-1-ol
CID 139763903
2-Bromo-1-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol
CID 177454774

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol?
The IUPAC name of 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol (CID 139763900) is 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol.
What is the SMILES notation for 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol?
The canonical SMILES for 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol is C#CC(C)(C)CC(C#CCC1(O)CC(O[Si](C)(C)C(C)(C)C)C=C1Br)O[Si](CC)(CC)CC.
What is the InChIKey of 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol?
The InChIKey is LHADJQVWKHDOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47BrO3Si2/c1-12-26(8,9)20-22(31-33(13-2,14-3)15-4)17-16-18-27(29)21-23(19-24(27)28)30-32(10,11)25(5,6)7/h1,19,22-23,29H,13-15,18,20-21H2,2-11H3.
What are the key properties of 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol?
2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol has a molecular weight of 555.75 g/mol, XLogP of 7.62, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-1-(6,6-dimethyl-4-triethylsilyloxyocta-2,7-diynyl)cyclopent-2-en-1-ol is sourced from PubChem (CID 139763900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).