(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-trimethylsilylhept-6-ynal

C18H36O2Si2 — CID 11067797

IUPAC(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-trimethylsilylhept-6-ynal
SMILESCC(C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC#C[Si](C)(C)C
InChIInChI=1S/C18H36O2Si2/c1-15(12-11-13-21(6,7)8)17(16(2)14-19)20-22(9,10)18(3,4)5/h14-17H,12H2,1-10H3/t15-,16?,17-/m0/s1
InChIKeyDRYUWEYHDFJCPS-QRFGZVGRSA-N
MW340.66 g/mol
LogP5.12
Rot. Bonds6

About (2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-trimethylsilylhept-6-ynal

(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-trimethylsilylhept-6-ynal (PubChem CID 11067797) has the molecular formula C18H36O2Si2 and a molecular weight of 340.66 g/mol. Its IUPAC name is (2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-trimethylsilylhept-6-ynal.

Molecular Properties

Compound Name(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-trimethylsilylhept-6-ynal
PubChem CID11067797
Molecular FormulaC18H36O2Si2
Molecular Weight340.66 g/mol
Exact Mass340.23
IUPAC Name(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-trimethylsilylhept-6-ynal
SMILESCC(C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC#C[Si](C)(C)C
InChIInChI=1S/C18H36O2Si2/c1-15(12-11-13-21(6,7)8)17(16(2)14-19)20-22(9,10)18(3,4)5/h14-17H,12H2,1-10H3/t15-,16?,17-/m0/s1
InChIKeyDRYUWEYHDFJCPS-QRFGZVGRSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.66
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilylpent-4-ynal
CID 58461604
(2S,3S,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-trimethylsilyloxyoctanal
CID 11811175
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilylhex-5-ynenitrile
CID 11087733
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanal
CID 102285060
3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 58762106
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-oxo-9-phenylnonanal
CID 139258405
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 177467980
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-tri(propan-2-yl)silylpent-4-ynal
CID 138980521
3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N,2,4-trimethyl-5-oxopentanamide
CID 18678788
(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enal
CID 10955754
tert-butyl-(1-cyclohexyloxy-7-trimethylsilylhepta-1,6-diyn-4-yl)oxy-dimethylsilane
CID 10905275

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-trimethylsilylhept-6-ynal?
The IUPAC name of (2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-trimethylsilylhept-6-ynal (CID 11067797) is (2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-trimethylsilylhept-6-ynal.
What is the SMILES notation for (2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-trimethylsilylhept-6-ynal?
The canonical SMILES for (2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-trimethylsilylhept-6-ynal is CC(C=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC#C[Si](C)(C)C.
What is the InChIKey of (2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-trimethylsilylhept-6-ynal?
The InChIKey is DRYUWEYHDFJCPS-QRFGZVGRSA-N. The full InChI is InChI=1S/C18H36O2Si2/c1-15(12-11-13-21(6,7)8)17(16(2)14-19)20-22(9,10)18(3,4)5/h14-17H,12H2,1-10H3/t15-,16?,17-/m0/s1.
What are the key properties of (2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-trimethylsilylhept-6-ynal?
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-trimethylsilylhept-6-ynal has a molecular weight of 340.66 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-trimethylsilylhept-6-ynal is sourced from PubChem (CID 11067797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).