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

C20H44O4Si2 — CID 11090770

IUPAC(3S,4R,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4-methylhexanal
SMILESCO[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H44O4Si2/c1-16(17(13-14-21)24-26(11,12)20(5,6)7)18(22-8)15-23-25(9,10)19(2,3)4/h14,16-18H,13,15H2,1-12H3/t16-,17-,18-/m0/s1
InChIKeyMRKPGZUZPZUFNZ-BZSNNMDCSA-N
MW404.74 g/mol
LogP5.64
Rot. Bonds10

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

(3S,4R,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4-methylhexanal (PubChem CID 11090770) has the molecular formula C20H44O4Si2 and a molecular weight of 404.74 g/mol. Its IUPAC name is (3S,4R,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4-methylhexanal.

Molecular Properties

Compound Name(3S,4R,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4-methylhexanal
PubChem CID11090770
Molecular FormulaC20H44O4Si2
Molecular Weight404.74 g/mol
Exact Mass404.28
IUPAC Name(3S,4R,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4-methylhexanal
SMILESCO[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H44O4Si2/c1-16(17(13-14-21)24-26(11,12)20(5,6)7)18(22-8)15-23-25(9,10)19(2,3)4/h14,16-18H,13,15H2,1-12H3/t16-,17-,18-/m0/s1
InChIKeyMRKPGZUZPZUFNZ-BZSNNMDCSA-N
XLogP5.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.74
LogP ≤ 55.64
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'}

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Related Compounds

(2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-methyl-3-triethylsilyloxyhexanal
CID 11750070
(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2-methylhexanal
CID 14110924
(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-triethylsilyloxyhexanal
CID 72701907
(2S,3S,4S,5R)-2,4-dimethyl-3-trimethylsilyloxy-5-tri(propan-2-yl)silyloxyoctanal
CID 134930905
(2R,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-trimethylsilyloxyoctanal
CID 134930906
(2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-trimethylsilyloxyoctanal
CID 134931168
(2R,3S,4S,5R)-2,4-dimethyl-3-trimethylsilyloxy-5-tri(propan-2-yl)silyloxyoctanal
CID 134931618
(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)-2,4-dimethylhexanal
CID 134970267
(2S,3R,5R)-3,5-bis(tert-Butyldimethylsilyloxy)-2-methylhexanal
CID 53329187
(2S,3R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhexanal
CID 141630438
(3S,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-tri(propan-2-yl)silyloxypentanal
CID 175882115
(3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhexanal
CID 10547452

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4-methylhexanal?
The IUPAC name of (3S,4R,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4-methylhexanal (CID 11090770) is (3S,4R,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4-methylhexanal.
What is the SMILES notation for (3S,4R,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4-methylhexanal?
The canonical SMILES for (3S,4R,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4-methylhexanal is CO[C@@H](CO[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,4R,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4-methylhexanal?
The InChIKey is MRKPGZUZPZUFNZ-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H44O4Si2/c1-16(17(13-14-21)24-26(11,12)20(5,6)7)18(22-8)15-23-25(9,10)19(2,3)4/h14,16-18H,13,15H2,1-12H3/t16-,17-,18-/m0/s1.
What are the key properties of (3S,4R,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4-methylhexanal?
(3S,4R,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4-methylhexanal has a molecular weight of 404.74 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4-methylhexanal is sourced from PubChem (CID 11090770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).