(3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyl-3-triethylsilyloxyheptanal

C21H46O4Si2 — CID 54577935

IUPAC(3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyl-3-triethylsilyloxyheptanal
SMILESCC[Si](CC)(CC)O[C@H](CC=O)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C21H46O4Si2/c1-11-27(12-2,13-3)25-19(15-17-22)21(7,23-8)16-14-18-24-26(9,10)20(4,5)6/h17,19H,11-16,18H2,1-10H3/t19-,21-/m1/s1
InChIKeyRIWBMEKQUFEGEX-TZIWHRDSSA-N
MW418.77 g/mol
LogP6.17
Rot. Bonds14

About (3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyl-3-triethylsilyloxyheptanal

(3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyl-3-triethylsilyloxyheptanal (PubChem CID 54577935) has the molecular formula C21H46O4Si2 and a molecular weight of 418.77 g/mol. Its IUPAC name is (3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyl-3-triethylsilyloxyheptanal.

Molecular Properties

Compound Name(3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyl-3-triethylsilyloxyheptanal
PubChem CID54577935
Molecular FormulaC21H46O4Si2
Molecular Weight418.77 g/mol
Exact Mass418.29
IUPAC Name(3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyl-3-triethylsilyloxyheptanal
SMILESCC[Si](CC)(CC)O[C@H](CC=O)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C21H46O4Si2/c1-11-27(12-2,13-3)25-19(15-17-22)21(7,23-8)16-14-18-24-26(9,10)20(4,5)6/h17,19H,11-16,18H2,1-10H3/t19-,21-/m1/s1
InChIKeyRIWBMEKQUFEGEX-TZIWHRDSSA-N
XLogP6.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.77
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4-methylheptanal
CID 54577485
2-[tert-butyl(dimethyl)silyl]oxy-2-[(5R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methyloxolan-2-yl]acetaldehyde
CID 135024173
(3R,4R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4,6-dimethyl-3-triethylsilyloxyheptanal
CID 135027413
(2S)-2-[(3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]propanal
CID 11114312
(2R,3S,4R,6R)-2,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methylheptanal
CID 11785689
(2S,3R,5R)-5-[(1S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxolane-2-carbaldehyde
CID 25107871
(2R,3R,4S,6R)-2,4,6-trimethyl-3,7-bis(triethylsilyloxy)heptanal
CID 46872553
(2S)-2-[(2S,3S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal
CID 102005096
(2R)-2-[(3S,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]propanal
CID 135665369

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyl-3-triethylsilyloxyheptanal?
The IUPAC name of (3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyl-3-triethylsilyloxyheptanal (CID 54577935) is (3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyl-3-triethylsilyloxyheptanal.
What is the SMILES notation for (3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyl-3-triethylsilyloxyheptanal?
The canonical SMILES for (3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyl-3-triethylsilyloxyheptanal is CC[Si](CC)(CC)O[C@H](CC=O)[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)OC.
What is the InChIKey of (3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyl-3-triethylsilyloxyheptanal?
The InChIKey is RIWBMEKQUFEGEX-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H46O4Si2/c1-11-27(12-2,13-3)25-19(15-17-22)21(7,23-8)16-14-18-24-26(9,10)20(4,5)6/h17,19H,11-16,18H2,1-10H3/t19-,21-/m1/s1.
What are the key properties of (3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyl-3-triethylsilyloxyheptanal?
(3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyl-3-triethylsilyloxyheptanal has a molecular weight of 418.77 g/mol, XLogP of 6.17, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyl-3-triethylsilyloxyheptanal is sourced from PubChem (CID 54577935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).