(4S,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-triethylsilyloxyoct-2-ynal

C26H54O4Si3 — CID 101228909

IUPAC(4S,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-triethylsilyloxyoct-2-ynal
SMILESCC[Si](CC)(CC)O[C@H](C[C@@H](C#CC=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H54O4Si3/c1-15-33(16-2,17-3)30-24(22(4)28-31(11,12)25(5,6)7)21-23(19-18-20-27)29-32(13,14)26(8,9)10/h20,22-24H,15-17,21H2,1-14H3/t22-,23+,24+/m0/s1
InChIKeyCSKKEKHDMQQOMN-RBZQAINGSA-N
MW514.97 g/mol
LogP7.77
Rot. Bonds12

About (4S,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-triethylsilyloxyoct-2-ynal

(4S,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-triethylsilyloxyoct-2-ynal (PubChem CID 101228909) has the molecular formula C26H54O4Si3 and a molecular weight of 514.97 g/mol. Its IUPAC name is (4S,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-triethylsilyloxyoct-2-ynal.

Molecular Properties

Compound Name(4S,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-triethylsilyloxyoct-2-ynal
PubChem CID101228909
Molecular FormulaC26H54O4Si3
Molecular Weight514.97 g/mol
Exact Mass514.33
IUPAC Name(4S,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-triethylsilyloxyoct-2-ynal
SMILESCC[Si](CC)(CC)O[C@H](C[C@@H](C#CC=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H54O4Si3/c1-15-33(16-2,17-3)30-24(22(4)28-31(11,12)25(5,6)7)21-23(19-18-20-27)29-32(13,14)26(8,9)10/h20,22-24H,15-17,21H2,1-14H3/t22-,23+,24+/m0/s1
InChIKeyCSKKEKHDMQQOMN-RBZQAINGSA-N
XLogP7.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.97
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-triethylsilyloxyoct-2-ynal with MolForge

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Related Compounds

[(2S,3R,5S)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-yn-3-yl]oxy-triethylsilane
CID 11420371
(4S,5R,6R)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]-9-oxodeca-2,7-diynal
CID 101694923
(4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal
CID 11069060
[(1S,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-ethynylpentoxy]-tert-butyl-dimethylsilane
CID 11027331
[(1R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-ethynylpentoxy]-tert-butyl-dimethylsilane
CID 11081434
(4S,5R,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5,6-dihydroxyoct-2-ynal
CID 101222018
[(3S,5R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-triethylsilyloxyhept-1-ynyl]-trimethylsilane
CID 101228908

Frequently Asked Questions

What is the IUPAC name of (4S,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-triethylsilyloxyoct-2-ynal?
The IUPAC name of (4S,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-triethylsilyloxyoct-2-ynal (CID 101228909) is (4S,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-triethylsilyloxyoct-2-ynal.
What is the SMILES notation for (4S,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-triethylsilyloxyoct-2-ynal?
The canonical SMILES for (4S,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-triethylsilyloxyoct-2-ynal is CC[Si](CC)(CC)O[C@H](C[C@@H](C#CC=O)O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-triethylsilyloxyoct-2-ynal?
The InChIKey is CSKKEKHDMQQOMN-RBZQAINGSA-N. The full InChI is InChI=1S/C26H54O4Si3/c1-15-33(16-2,17-3)30-24(22(4)28-31(11,12)25(5,6)7)21-23(19-18-20-27)29-32(13,14)26(8,9)10/h20,22-24H,15-17,21H2,1-14H3/t22-,23+,24+/m0/s1.
What are the key properties of (4S,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-triethylsilyloxyoct-2-ynal?
(4S,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-triethylsilyloxyoct-2-ynal has a molecular weight of 514.97 g/mol, XLogP of 7.77, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,7S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-triethylsilyloxyoct-2-ynal is sourced from PubChem (CID 101228909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).