(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal

C23H44O3Si2 — CID 10895167

IUPAC(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal
SMILESC#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCC=O)[C@@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O3Si2/c1-13-16-21(26-28(11,12)23(6,7)8)19(17-15-18-24)20(14-2)25-27(9,10)22(3,4)5/h1,14,18-21H,2,15-17H2,3-12H3/t19-,20-,21-/m1/s1
InChIKeyUTDDDCRYKJIRSP-NJDAHSKKSA-N
MW424.77 g/mol
LogP6.57
Rot. Bonds11

About (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal

(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal (PubChem CID 10895167) has the molecular formula C23H44O3Si2 and a molecular weight of 424.77 g/mol. Its IUPAC name is (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal.

Molecular Properties

Compound Name(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal
PubChem CID10895167
Molecular FormulaC23H44O3Si2
Molecular Weight424.77 g/mol
Exact Mass424.28
IUPAC Name(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal
SMILESC#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCC=O)[C@@H](C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O3Si2/c1-13-16-21(26-28(11,12)23(6,7)8)19(17-15-18-24)20(14-2)25-27(9,10)22(3,4)5/h1,14,18-21H,2,15-17H2,3-12H3/t19-,20-,21-/m1/s1
InChIKeyUTDDDCRYKJIRSP-NJDAHSKKSA-N
XLogP6.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.77
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-yn-1-ol
CID 91868233
(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynenitrile
CID 87487343
[(1R,2R,3S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenylhex-5-ynoxy]-tert-butyl-dimethylsilane
CID 139993023
[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynyl] 4-methylbenzenesulfonate
CID 101062938
(3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N,N-diethyloct-1-en-7-yn-4-amine
CID 70678065
tert-butyl-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenyl-2-phenylhex-5-ynoxy]-dimethylsilane
CID 101244819
(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynal
CID 11218406
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylhex-5-ynoate
CID 50915307
(Z)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylnon-4-en-8-ynal
CID 132503854
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-8-methylnonanal
CID 11558306
tert-butyl-dimethyl-[(2S,3R)-3-prop-2-ynoxypent-4-en-2-yl]oxysilane
CID 11299800
tert-butyl-dimethyl-pent-4-yn-2-yloxysilane
CID 588048

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal?
The IUPAC name of (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal (CID 10895167) is (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal.
What is the SMILES notation for (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal?
The canonical SMILES for (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal is C#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCC=O)[C@@H](C=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal?
The InChIKey is UTDDDCRYKJIRSP-NJDAHSKKSA-N. The full InChI is InChI=1S/C23H44O3Si2/c1-13-16-21(26-28(11,12)23(6,7)8)19(17-15-18-24)20(14-2)25-27(9,10)22(3,4)5/h1,14,18-21H,2,15-17H2,3-12H3/t19-,20-,21-/m1/s1.
What are the key properties of (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal?
(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal has a molecular weight of 424.77 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal is sourced from PubChem (CID 10895167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).