(E,4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enal

C20H42O3Si2 — CID 16732549

IUPAC(E,4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enal
SMILESC[C@H](/C=C/C=O)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O3Si2/c1-17(13-12-15-21)18(23-25(10,11)20(5,6)7)14-16-22-24(8,9)19(2,3)4/h12-13,15,17-18H,14,16H2,1-11H3/b13-12+/t17-,18+/m1/s1
InChIKeyYZHQBWLBKDXLDQ-QJPGBWLHSA-N
MW386.73 g/mol
LogP6.18
Rot. Bonds9

About (E,4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enal

(E,4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enal (PubChem CID 16732549) has the molecular formula C20H42O3Si2 and a molecular weight of 386.73 g/mol. Its IUPAC name is (E,4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enal.

Molecular Properties

Compound Name(E,4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enal
PubChem CID16732549
Molecular FormulaC20H42O3Si2
Molecular Weight386.73 g/mol
Exact Mass386.27
IUPAC Name(E,4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enal
SMILESC[C@H](/C=C/C=O)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O3Si2/c1-17(13-12-15-21)18(23-25(10,11)20(5,6)7)14-16-22-24(8,9)19(2,3)4/h12-13,15,17-18H,14,16H2,1-11H3/b13-12+/t17-,18+/m1/s1
InChIKeyYZHQBWLBKDXLDQ-QJPGBWLHSA-N
XLogP6.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.73
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enal?
The IUPAC name of (E,4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enal (CID 16732549) is (E,4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enal.
What is the SMILES notation for (E,4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enal?
The canonical SMILES for (E,4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enal is C[C@H](/C=C/C=O)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enal?
The InChIKey is YZHQBWLBKDXLDQ-QJPGBWLHSA-N. The full InChI is InChI=1S/C20H42O3Si2/c1-17(13-12-15-21)18(23-25(10,11)20(5,6)7)14-16-22-24(8,9)19(2,3)4/h12-13,15,17-18H,14,16H2,1-11H3/b13-12+/t17-,18+/m1/s1.
What are the key properties of (E,4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enal?
(E,4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enal has a molecular weight of 386.73 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylhept-2-enal is sourced from PubChem (CID 16732549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).