(E,4S,5S,7S)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal

C27H58O4Si3 — CID 11752921

IUPAC(E,4S,5S,7S)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal
SMILESC/C(C=O)=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H58O4Si3/c1-21(20-28)18-23(30-33(14,15)26(6,7)8)24(31-34(16,17)27(9,10)11)19-22(2)29-32(12,13)25(3,4)5/h18,20,22-24H,19H2,1-17H3/b21-18+/t22-,23-,24-/m0/s1
InChIKeyVMVBZYWSKKMQCV-REEIYBNGSA-N
MW531.02 g/mol
LogP8.71
Rot. Bonds11

About (E,4S,5S,7S)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal

(E,4S,5S,7S)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal (PubChem CID 11752921) has the molecular formula C27H58O4Si3 and a molecular weight of 531.02 g/mol. Its IUPAC name is (E,4S,5S,7S)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal.

Molecular Properties

Compound Name(E,4S,5S,7S)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal
PubChem CID11752921
Molecular FormulaC27H58O4Si3
Molecular Weight531.02 g/mol
Exact Mass530.36
IUPAC Name(E,4S,5S,7S)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal
SMILESC/C(C=O)=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H58O4Si3/c1-21(20-28)18-23(30-33(14,15)26(6,7)8)24(31-34(16,17)27(9,10)11)19-22(2)29-32(12,13)25(3,4)5/h18,20,22-24H,19H2,1-17H3/b21-18+/t22-,23-,24-/m0/s1
InChIKeyVMVBZYWSKKMQCV-REEIYBNGSA-N
XLogP8.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.02
LogP ≤ 58.71
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S,5S,7S)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal?
The IUPAC name of (E,4S,5S,7S)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal (CID 11752921) is (E,4S,5S,7S)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal.
What is the SMILES notation for (E,4S,5S,7S)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal?
The canonical SMILES for (E,4S,5S,7S)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal is C/C(C=O)=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4S,5S,7S)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal?
The InChIKey is VMVBZYWSKKMQCV-REEIYBNGSA-N. The full InChI is InChI=1S/C27H58O4Si3/c1-21(20-28)18-23(30-33(14,15)26(6,7)8)24(31-34(16,17)27(9,10)11)19-22(2)29-32(12,13)25(3,4)5/h18,20,22-24H,19H2,1-17H3/b21-18+/t22-,23-,24-/m0/s1.
What are the key properties of (E,4S,5S,7S)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal?
(E,4S,5S,7S)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal has a molecular weight of 531.02 g/mol, XLogP of 8.71, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S,7S)-4,5,7-tris[[tert-butyl(dimethyl)silyl]oxy]-2-methyloct-2-enal is sourced from PubChem (CID 11752921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).