(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)pentanal

C13H28O4Si — CID 134892479

IUPAC(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)pentanal
SMILESCOCO[C@@H](CC=O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H28O4Si/c1-11(12(8-9-14)16-10-15-5)17-18(6,7)13(2,3)4/h9,11-12H,8,10H2,1-7H3/t11-,12-/m0/s1
InChIKeyATQOHGBOAUQJOI-RYUDHWBXSA-N
MW276.45 g/mol
LogP2.97
Rot. Bonds8

About (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)pentanal

(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)pentanal (PubChem CID 134892479) has the molecular formula C13H28O4Si and a molecular weight of 276.45 g/mol. Its IUPAC name is (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)pentanal.

Molecular Properties

Compound Name(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)pentanal
PubChem CID134892479
Molecular FormulaC13H28O4Si
Molecular Weight276.45 g/mol
Exact Mass276.18
IUPAC Name(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)pentanal
SMILESCOCO[C@@H](CC=O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H28O4Si/c1-11(12(8-9-14)16-10-15-5)17-18(6,7)13(2,3)4/h9,11-12H,8,10H2,1-7H3/t11-,12-/m0/s1
InChIKeyATQOHGBOAUQJOI-RYUDHWBXSA-N
XLogP2.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 52.97
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanal
CID 11162038
(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-trimethylsilylethoxymethoxy)pentanal
CID 25105485
(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-(methoxymethoxy)pentanal
CID 46944342
methyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)pentanoate
CID 134916473
2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 146166570
2-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 102147340
(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-trimethylsilylethoxymethoxy)butanal
CID 10641490
(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)butanal
CID 10870507
(2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-bis(methoxymethoxy)butanal
CID 11067244
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxyethoxymethoxy)butanal
CID 11347331
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)pentanal
CID 11551510
(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)pentanal
CID 13893447

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)pentanal?
The IUPAC name of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)pentanal (CID 134892479) is (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)pentanal.
What is the SMILES notation for (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)pentanal?
The canonical SMILES for (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)pentanal is COCO[C@@H](CC=O)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)pentanal?
The InChIKey is ATQOHGBOAUQJOI-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H28O4Si/c1-11(12(8-9-14)16-10-15-5)17-18(6,7)13(2,3)4/h9,11-12H,8,10H2,1-7H3/t11-,12-/m0/s1.
What are the key properties of (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)pentanal?
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)pentanal has a molecular weight of 276.45 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)pentanal is sourced from PubChem (CID 134892479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).