(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enal

C19H40O3Si2 — CID 71350098

IUPAC(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enal
SMILESC=C[C@H](C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H40O3Si2/c1-12-16(21-23(8,9)18(2,3)4)15-17(13-14-20)22-24(10,11)19(5,6)7/h12,14,16-17H,1,13,15H2,2-11H3/t16-,17-/m1/s1
InChIKeyOOYBNUHKCBJLAQ-IAGOWNOFSA-N
MW372.70 g/mol
LogP5.93
Rot. Bonds9

About (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enal

(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enal (PubChem CID 71350098) has the molecular formula C19H40O3Si2 and a molecular weight of 372.70 g/mol. Its IUPAC name is (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enal.

Molecular Properties

Compound Name(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enal
PubChem CID71350098
Molecular FormulaC19H40O3Si2
Molecular Weight372.70 g/mol
Exact Mass372.25
IUPAC Name(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enal
SMILESC=C[C@H](C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H40O3Si2/c1-12-16(21-23(8,9)18(2,3)4)15-17(13-14-20)22-24(10,11)19(5,6)7/h12,14,16-17H,1,13,15H2,2-11H3/t16-,17-/m1/s1
InChIKeyOOYBNUHKCBJLAQ-IAGOWNOFSA-N
XLogP5.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.70
LogP ≤ 55.93
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enal?
The IUPAC name of (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enal (CID 71350098) is (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enal.
What is the SMILES notation for (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enal?
The canonical SMILES for (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enal is C=C[C@H](C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enal?
The InChIKey is OOYBNUHKCBJLAQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H40O3Si2/c1-12-16(21-23(8,9)18(2,3)4)15-17(13-14-20)22-24(10,11)19(5,6)7/h12,14,16-17H,1,13,15H2,2-11H3/t16-,17-/m1/s1.
What are the key properties of (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enal?
(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enal has a molecular weight of 372.70 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enal is sourced from PubChem (CID 71350098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).