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

C22H46O5Si2 — CID 15161682

IUPACtert-butyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](C[C@@H](C=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O5Si2/c1-20(2,3)25-19(24)15-17(26-28(10,11)21(4,5)6)14-18(16-23)27-29(12,13)22(7,8)9/h16-18H,14-15H2,1-13H3/t17-,18+/m1/s1
InChIKeyMULCPKSIRWDCJV-MSOLQXFVSA-N
MW446.78 g/mol
LogP6.09
Rot. Bonds9

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

tert-butyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate (PubChem CID 15161682) has the molecular formula C22H46O5Si2 and a molecular weight of 446.78 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate
PubChem CID15161682
Molecular FormulaC22H46O5Si2
Molecular Weight446.78 g/mol
Exact Mass446.29
IUPAC Nametert-butyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](C[C@@H](C=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O5Si2/c1-20(2,3)25-19(24)15-17(26-28(10,11)21(4,5)6)14-18(16-23)27-29(12,13)22(7,8)9/h16-18H,14-15H2,1-13H3/t17-,18+/m1/s1
InChIKeyMULCPKSIRWDCJV-MSOLQXFVSA-N
XLogP6.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.78
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl (5S,6S)-5,6-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-7-oxoheptanoate
CID 14463532
methyl (2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolane-2-carboxylate
CID 14483582
D-Glucuronic acid, 2,3,4,5-tetrakis-O-(trimethylsilyl)-, trimethylsilyl ester
CID 521649
Glucuronic acid, TMS # 1
CID 22211710
(3R,4S,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-one
CID 11490601
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-5-oxooxolan-2-yl]-2-triethylsilyloxypropanal
CID 11784419
Galacturonic acid (5tms)-1
CID 22211711
Glucuronic acid 5tms-1
CID 91750408
methyl (2S,3R,4S,5R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-6-oxohexanoate
CID 10962788
(3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-one
CID 11250682
[(5S)-6-oxo-5-tri(propan-2-yl)silyloxyhexyl] 2,2-dimethylpropanoate
CID 101994424
Methyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptanoate
CID 14463531

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate?
The IUPAC name of tert-butyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate (CID 15161682) is tert-butyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate.
What is the SMILES notation for tert-butyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate?
The canonical SMILES for tert-butyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate is CC(C)(C)OC(=O)C[C@@H](C[C@@H](C=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate?
The InChIKey is MULCPKSIRWDCJV-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H46O5Si2/c1-20(2,3)25-19(24)15-17(26-28(10,11)21(4,5)6)14-18(16-23)27-29(12,13)22(7,8)9/h16-18H,14-15H2,1-13H3/t17-,18+/m1/s1.
What are the key properties of tert-butyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate?
tert-butyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate has a molecular weight of 446.78 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxohexanoate is sourced from PubChem (CID 15161682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).