(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(methoxymethoxy)hexanal

C20H44O5Si2 — CID 11611502

IUPAC(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(methoxymethoxy)hexanal
SMILESCOCO[C@@H](C=O)[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H44O5Si2/c1-16(24-26(9,10)19(2,3)4)13-17(18(14-21)23-15-22-8)25-27(11,12)20(5,6)7/h14,16-18H,13,15H2,1-12H3/t16-,17-,18-/m0/s1
InChIKeyBCHOEHAPUBKHDU-BZSNNMDCSA-N
MW420.74 g/mol
LogP5.37
Rot. Bonds11

About (2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(methoxymethoxy)hexanal

(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(methoxymethoxy)hexanal (PubChem CID 11611502) has the molecular formula C20H44O5Si2 and a molecular weight of 420.74 g/mol. Its IUPAC name is (2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(methoxymethoxy)hexanal.

Molecular Properties

Compound Name(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(methoxymethoxy)hexanal
PubChem CID11611502
Molecular FormulaC20H44O5Si2
Molecular Weight420.74 g/mol
Exact Mass420.27
IUPAC Name(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(methoxymethoxy)hexanal
SMILESCOCO[C@@H](C=O)[C@H](C[C@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H44O5Si2/c1-16(24-26(9,10)19(2,3)4)13-17(18(14-21)23-15-22-8)25-27(11,12)20(5,6)7/h14,16-18H,13,15H2,1-12H3/t16-,17-,18-/m0/s1
InChIKeyBCHOEHAPUBKHDU-BZSNNMDCSA-N
XLogP5.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.74
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(methoxymethoxy)hexanal?
The IUPAC name of (2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(methoxymethoxy)hexanal (CID 11611502) is (2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(methoxymethoxy)hexanal.
What is the SMILES notation for (2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(methoxymethoxy)hexanal?
The canonical SMILES for (2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(methoxymethoxy)hexanal is COCO[C@@H](C=O)[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 (2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(methoxymethoxy)hexanal?
The InChIKey is BCHOEHAPUBKHDU-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H44O5Si2/c1-16(24-26(9,10)19(2,3)4)13-17(18(14-21)23-15-22-8)25-27(11,12)20(5,6)7/h14,16-18H,13,15H2,1-12H3/t16-,17-,18-/m0/s1.
What are the key properties of (2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(methoxymethoxy)hexanal?
(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(methoxymethoxy)hexanal has a molecular weight of 420.74 g/mol, XLogP of 5.37, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(methoxymethoxy)hexanal is sourced from PubChem (CID 11611502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).