(2R,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-oxoheptanal

C20H42O4Si2 — CID 11373044

IUPAC(2R,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-oxoheptanal
SMILESCC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O4Si2/c1-15(14-21)13-17(23-25(9,10)19(3,4)5)18(16(2)22)24-26(11,12)20(6,7)8/h14-15,17-18H,13H2,1-12H3/t15-,17+,18-/m1/s1
InChIKeyCOZROAZIVHKLKG-BPQIPLTHSA-N
MW402.72 g/mol
LogP5.58
Rot. Bonds9

About (2R,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-oxoheptanal

(2R,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-oxoheptanal (PubChem CID 11373044) has the molecular formula C20H42O4Si2 and a molecular weight of 402.72 g/mol. Its IUPAC name is (2R,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-oxoheptanal.

Molecular Properties

Compound Name(2R,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-oxoheptanal
PubChem CID11373044
Molecular FormulaC20H42O4Si2
Molecular Weight402.72 g/mol
Exact Mass402.26
IUPAC Name(2R,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-oxoheptanal
SMILESCC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O4Si2/c1-15(14-21)13-17(23-25(9,10)19(3,4)5)18(16(2)22)24-26(11,12)20(6,7)8/h14-15,17-18H,13H2,1-12H3/t15-,17+,18-/m1/s1
InChIKeyCOZROAZIVHKLKG-BPQIPLTHSA-N
XLogP5.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.72
LogP ≤ 55.58
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-oxoheptanal?
The IUPAC name of (2R,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-oxoheptanal (CID 11373044) is (2R,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-oxoheptanal.
What is the SMILES notation for (2R,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-oxoheptanal?
The canonical SMILES for (2R,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-oxoheptanal is CC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-oxoheptanal?
The InChIKey is COZROAZIVHKLKG-BPQIPLTHSA-N. The full InChI is InChI=1S/C20H42O4Si2/c1-15(14-21)13-17(23-25(9,10)19(3,4)5)18(16(2)22)24-26(11,12)20(6,7)8/h14-15,17-18H,13H2,1-12H3/t15-,17+,18-/m1/s1.
What are the key properties of (2R,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-oxoheptanal?
(2R,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-oxoheptanal has a molecular weight of 402.72 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-6-oxoheptanal is sourced from PubChem (CID 11373044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).