(E,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-2,4,6-trimethyloct-6-enal

C19H38O4Si — CID 11002866

IUPAC(E,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-2,4,6-trimethyloct-6-enal
SMILESCOCOC/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O
InChIInChI=1S/C19H38O4Si/c1-15(10-11-22-14-21-7)12-16(2)18(17(3)13-20)23-24(8,9)19(4,5)6/h10,13,16-18H,11-12,14H2,1-9H3/b15-10+/t16-,17+,18+/m0/s1
InChIKeyQSGJQHGYZADCAV-OSIXJXAGSA-N
MW358.60 g/mol
LogP4.80
Rot. Bonds11

About (E,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-2,4,6-trimethyloct-6-enal

(E,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-2,4,6-trimethyloct-6-enal (PubChem CID 11002866) has the molecular formula C19H38O4Si and a molecular weight of 358.60 g/mol. Its IUPAC name is (E,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-2,4,6-trimethyloct-6-enal.

Molecular Properties

Compound Name(E,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-2,4,6-trimethyloct-6-enal
PubChem CID11002866
Molecular FormulaC19H38O4Si
Molecular Weight358.60 g/mol
Exact Mass358.25
IUPAC Name(E,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-2,4,6-trimethyloct-6-enal
SMILESCOCOC/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O
InChIInChI=1S/C19H38O4Si/c1-15(10-11-22-14-21-7)12-16(2)18(17(3)13-20)23-24(8,9)19(4,5)6/h10,13,16-18H,11-12,14H2,1-9H3/b15-10+/t16-,17+,18+/m0/s1
InChIKeyQSGJQHGYZADCAV-OSIXJXAGSA-N
XLogP4.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.60
LogP ≤ 54.80
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-2,4,6-trimethyloct-6-enal?
The IUPAC name of (E,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-2,4,6-trimethyloct-6-enal (CID 11002866) is (E,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-2,4,6-trimethyloct-6-enal.
What is the SMILES notation for (E,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-2,4,6-trimethyloct-6-enal?
The canonical SMILES for (E,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-2,4,6-trimethyloct-6-enal is COCOC/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O.
What is the InChIKey of (E,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-2,4,6-trimethyloct-6-enal?
The InChIKey is QSGJQHGYZADCAV-OSIXJXAGSA-N. The full InChI is InChI=1S/C19H38O4Si/c1-15(10-11-22-14-21-7)12-16(2)18(17(3)13-20)23-24(8,9)19(4,5)6/h10,13,16-18H,11-12,14H2,1-9H3/b15-10+/t16-,17+,18+/m0/s1.
What are the key properties of (E,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-2,4,6-trimethyloct-6-enal?
(E,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-2,4,6-trimethyloct-6-enal has a molecular weight of 358.60 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-2,4,6-trimethyloct-6-enal is sourced from PubChem (CID 11002866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).