methyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-5-enoate

C20H42O4Si2 — CID 101029440

IUPACmethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-5-enoate
SMILESC=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O4Si2/c1-13-16(15-23-25(9,10)19(2,3)4)17(14-18(21)22-8)24-26(11,12)20(5,6)7/h13,16-17H,1,14-15H2,2-12H3/t16-,17-/m0/s1
InChIKeyDSLOJUBZIYNNMS-IRXDYDNUSA-N
MW402.72 g/mol
LogP5.76
Rot. Bonds9

About methyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-5-enoate

methyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-5-enoate (PubChem CID 101029440) has the molecular formula C20H42O4Si2 and a molecular weight of 402.72 g/mol. Its IUPAC name is methyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-5-enoate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-5-enoate
PubChem CID101029440
Molecular FormulaC20H42O4Si2
Molecular Weight402.72 g/mol
Exact Mass402.26
IUPAC Namemethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-5-enoate
SMILESC=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O4Si2/c1-13-16(15-23-25(9,10)19(2,3)4)17(14-18(21)22-8)24-26(11,12)20(5,6)7/h13,16-17H,1,14-15H2,2-12H3/t16-,17-/m0/s1
InChIKeyDSLOJUBZIYNNMS-IRXDYDNUSA-N
XLogP5.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.72
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-5-enoate with MolForge

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Related Compounds

[tert-butyl(dimethyl)silyl] (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-methylhex-5-enoate
CID 10501315
Dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]propanedioate
CID 10758840
methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoate
CID 10838664
methyl (2R,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enoate
CID 10896223
methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enoate
CID 11113064
methyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-5-enoate
CID 11774031
ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-5-enoate
CID 11808289
ethyl (3S,4R)-2,2,4-trimethyl-3-triethylsilyloxyhex-5-enoate
CID 12167547
dimethyl (E,3R,8R)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]dec-5-enedioate
CID 53381051
(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyloxan-2-one
CID 102006625
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenyloxan-2-one
CID 102006626
ethyl (3R,4S)-2,2,4-trimethyl-3-triethylsilyloxyhex-5-enoate
CID 102175483

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-5-enoate?
The IUPAC name of methyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-5-enoate (CID 101029440) is methyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-5-enoate.
What is the SMILES notation for methyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-5-enoate?
The canonical SMILES for methyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-5-enoate is C=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-5-enoate?
The InChIKey is DSLOJUBZIYNNMS-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H42O4Si2/c1-13-16(15-23-25(9,10)19(2,3)4)17(14-18(21)22-8)24-26(11,12)20(5,6)7/h13,16-17H,1,14-15H2,2-12H3/t16-,17-/m0/s1.
What are the key properties of methyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-5-enoate?
methyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-5-enoate has a molecular weight of 402.72 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-5-enoate is sourced from PubChem (CID 101029440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).