(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynal

C25H42O6Si2 — CID 11202744

IUPAC(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynal
SMILESCC1(C)O[C@@H]([C@@H](C#CC=O)O[Si](C)(C)C(C)(C)C)[C@H]([C@@H](C#CC=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C25H42O6Si2/c1-23(2,3)32(9,10)30-19(15-13-17-26)21-22(29-25(7,8)28-21)20(16-14-18-27)31-33(11,12)24(4,5)6/h17-22H,1-12H3/t19-,20-,21+,22+/m1/s1
InChIKeyMFPFLQCPEHVSME-CZYKHXBRSA-N
MW494.78 g/mol
LogP4.69
Rot. Bonds6

About (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynal

(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynal (PubChem CID 11202744) has the molecular formula C25H42O6Si2 and a molecular weight of 494.78 g/mol. Its IUPAC name is (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynal.

Molecular Properties

Compound Name(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynal
PubChem CID11202744
Molecular FormulaC25H42O6Si2
Molecular Weight494.78 g/mol
Exact Mass494.25
IUPAC Name(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynal
SMILESCC1(C)O[C@@H]([C@@H](C#CC=O)O[Si](C)(C)C(C)(C)C)[C@H]([C@@H](C#CC=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C25H42O6Si2/c1-23(2,3)32(9,10)30-19(15-13-17-26)21-22(29-25(7,8)28-21)20(16-14-18-27)31-33(11,12)24(4,5)6/h17-22H,1-12H3/t19-,20-,21+,22+/m1/s1
InChIKeyMFPFLQCPEHVSME-CZYKHXBRSA-N
XLogP4.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.78
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynal?
The IUPAC name of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynal (CID 11202744) is (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynal.
What is the SMILES notation for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynal?
The canonical SMILES for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynal is CC1(C)O[C@@H]([C@@H](C#CC=O)O[Si](C)(C)C(C)(C)C)[C@H]([C@@H](C#CC=O)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynal?
The InChIKey is MFPFLQCPEHVSME-CZYKHXBRSA-N. The full InChI is InChI=1S/C25H42O6Si2/c1-23(2,3)32(9,10)30-19(15-13-17-26)21-22(29-25(7,8)28-21)20(16-14-18-27)31-33(11,12)24(4,5)6/h17-22H,1-12H3/t19-,20-,21+,22+/m1/s1.
What are the key properties of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynal?
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynal has a molecular weight of 494.78 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxobut-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynal is sourced from PubChem (CID 11202744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).