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

C21H40O4Si — CID 102299685

IUPAC(E,2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-8-(oxan-2-yloxy)oct-6-enal
SMILESC[C@H](C=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C/COC1CCCCO1
InChIInChI=1S/C21H40O4Si/c1-17(12-8-10-14-23-19-13-9-11-15-24-19)20(18(2)16-22)25-26(6,7)21(3,4)5/h8,10,16-20H,9,11-15H2,1-7H3/b10-8+/t17-,18-,19?,20-/m1/s1
InChIKeySRPAPYZROLAWAY-OACPFQFESA-N
MW384.63 g/mol
LogP5.34
Rot. Bonds10

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

(E,2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-8-(oxan-2-yloxy)oct-6-enal (PubChem CID 102299685) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is (E,2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-8-(oxan-2-yloxy)oct-6-enal.

Molecular Properties

Compound Name(E,2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-8-(oxan-2-yloxy)oct-6-enal
PubChem CID102299685
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Name(E,2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-8-(oxan-2-yloxy)oct-6-enal
SMILESC[C@H](C=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C/COC1CCCCO1
InChIInChI=1S/C21H40O4Si/c1-17(12-8-10-14-23-19-13-9-11-15-24-19)20(18(2)16-22)25-26(6,7)21(3,4)5/h8,10,16-20H,9,11-15H2,1-7H3/b10-8+/t17-,18-,19?,20-/m1/s1
InChIKeySRPAPYZROLAWAY-OACPFQFESA-N
XLogP5.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(Z,2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-8-(oxan-2-yloxy)oct-6-enal
CID 24756262
2-[(4S,5S,6R)-6-[(1E,5E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhepta-1,5-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 134922655
(E,3S,5R)-5-(methoxymethoxy)-4,4-dimethyl-3-triethylsilyloxyoct-6-enal
CID 163238490
(E,3S,5S)-5-(methoxymethoxy)-4,4-dimethyl-3-triethylsilyloxyoct-6-enal
CID 163238504
(2R)-2-[(4S,6R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]propanal
CID 10595367
4-[(2R,4S,5E)-5-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-methoxyoxan-4-yl]butan-2-one
CID 10688693
(E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(1-ethoxyethoxy)-2,4,6-trimethyloct-6-enal
CID 10992687
(E,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-2,4,6-trimethyloct-6-enal
CID 11002866
(Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal
CID 24860181

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-8-(oxan-2-yloxy)oct-6-enal?
The IUPAC name of (E,2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-8-(oxan-2-yloxy)oct-6-enal (CID 102299685) is (E,2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-8-(oxan-2-yloxy)oct-6-enal.
What is the SMILES notation for (E,2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-8-(oxan-2-yloxy)oct-6-enal?
The canonical SMILES for (E,2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-8-(oxan-2-yloxy)oct-6-enal is C[C@H](C=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C/COC1CCCCO1.
What is the InChIKey of (E,2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-8-(oxan-2-yloxy)oct-6-enal?
The InChIKey is SRPAPYZROLAWAY-OACPFQFESA-N. The full InChI is InChI=1S/C21H40O4Si/c1-17(12-8-10-14-23-19-13-9-11-15-24-19)20(18(2)16-22)25-26(6,7)21(3,4)5/h8,10,16-20H,9,11-15H2,1-7H3/b10-8+/t17-,18-,19?,20-/m1/s1.
What are the key properties of (E,2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-8-(oxan-2-yloxy)oct-6-enal?
(E,2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-8-(oxan-2-yloxy)oct-6-enal has a molecular weight of 384.63 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-8-(oxan-2-yloxy)oct-6-enal is sourced from PubChem (CID 102299685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).