(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-6-enal

C21H44O3Si2 — CID 11069425

IUPAC(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-6-enal
SMILESC=C(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O3Si2/c1-16(2)19(24-26(12,13)21(7,8)9)17(3)18(14-15-22)23-25(10,11)20(4,5)6/h15,17-19H,1,14H2,2-13H3/t17-,18-,19-/m0/s1
InChIKeyHVUZRUDSQJDENA-FHWLQOOXSA-N
MW400.75 g/mol
LogP6.57
Rot. Bonds9

About (3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-6-enal

(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-6-enal (PubChem CID 11069425) has the molecular formula C21H44O3Si2 and a molecular weight of 400.75 g/mol. Its IUPAC name is (3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-6-enal.

Molecular Properties

Compound Name(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-6-enal
PubChem CID11069425
Molecular FormulaC21H44O3Si2
Molecular Weight400.75 g/mol
Exact Mass400.28
IUPAC Name(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-6-enal
SMILESC=C(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H44O3Si2/c1-16(2)19(24-26(12,13)21(7,8)9)17(3)18(14-15-22)23-25(10,11)20(4,5)6/h15,17-19H,1,14H2,2-13H3/t17-,18-,19-/m0/s1
InChIKeyHVUZRUDSQJDENA-FHWLQOOXSA-N
XLogP6.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.75
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'}

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Related Compounds

(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-methylideneoctan-3-one
CID 10265921
(E,2S,3R,4R,5S,6S)-2,4,6,8-tetramethyl-3,5-bis(triethylsilyloxy)dec-8-enal
CID 25108384
(E,2S,3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-3-triethylsilyloxydec-8-enal
CID 72164491
(E,2S,3S,4R,5S,6S)-2,4,6,8-tetramethyl-3,5-bis(triethylsilyloxy)dec-8-enal
CID 102413098
(E)-3-[tert-butyl(dimethyl)silyl]oxy-5-[di(propan-2-yl)-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)silyl]oxy-4,6-dimethyloct-6-enal
CID 162538239
(3S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloct-7-enal
CID 71490042
(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal
CID 10895167
(3S,5S)-3,5-Bis{[tert-butyl(dimethyl)silyl]oxy}hept-6-enal
CID 71350098
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal
CID 91868237
(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal
CID 140765700
(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal
CID 10599914
(2S,3S,5S)-2,7-dimethyl-3,5-bis(triethylsilyloxy)oct-6-enal
CID 10916689

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-6-enal?
The IUPAC name of (3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-6-enal (CID 11069425) is (3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-6-enal.
What is the SMILES notation for (3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-6-enal?
The canonical SMILES for (3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-6-enal is C=C(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-6-enal?
The InChIKey is HVUZRUDSQJDENA-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H44O3Si2/c1-16(2)19(24-26(12,13)21(7,8)9)17(3)18(14-15-22)23-25(10,11)20(4,5)6/h15,17-19H,1,14H2,2-13H3/t17-,18-,19-/m0/s1.
What are the key properties of (3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-6-enal?
(3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-6-enal has a molecular weight of 400.75 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylhept-6-enal is sourced from PubChem (CID 11069425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).