(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-oxolan-3-yl]butanal

C14H28O3Si — CID 125449661

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-oxolan-3-yl]butanal
SMILESCC(C)(C)[Si](C)(C)O[C@@](C)(CC=O)[C@@H]1CCOC1
InChIInChI=1S/C14H28O3Si/c1-13(2,3)18(5,6)17-14(4,8-9-15)12-7-10-16-11-12/h9,12H,7-8,10-11H2,1-6H3/t12-,14+/m1/s1
InChIKeyIJKRKMYZAJBIMJ-OCCSQVGLSA-N
MW272.46 g/mol
LogP3.39
Rot. Bonds5

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-oxolan-3-yl]butanal

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-oxolan-3-yl]butanal (PubChem CID 125449661) has the molecular formula C14H28O3Si and a molecular weight of 272.46 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-oxolan-3-yl]butanal.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-oxolan-3-yl]butanal
PubChem CID125449661
Molecular FormulaC14H28O3Si
Molecular Weight272.46 g/mol
Exact Mass272.18
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-oxolan-3-yl]butanal
SMILESCC(C)(C)[Si](C)(C)O[C@@](C)(CC=O)[C@@H]1CCOC1
InChIInChI=1S/C14H28O3Si/c1-13(2,3)18(5,6)17-14(4,8-9-15)12-7-10-16-11-12/h9,12H,7-8,10-11H2,1-6H3/t12-,14+/m1/s1
InChIKeyIJKRKMYZAJBIMJ-OCCSQVGLSA-N
XLogP3.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 53.39
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-oxolan-3-yl]butanal?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-oxolan-3-yl]butanal (CID 125449661) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-oxolan-3-yl]butanal.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-oxolan-3-yl]butanal?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-oxolan-3-yl]butanal is CC(C)(C)[Si](C)(C)O[C@@](C)(CC=O)[C@@H]1CCOC1.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-oxolan-3-yl]butanal?
The InChIKey is IJKRKMYZAJBIMJ-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H28O3Si/c1-13(2,3)18(5,6)17-14(4,8-9-15)12-7-10-16-11-12/h9,12H,7-8,10-11H2,1-6H3/t12-,14+/m1/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-oxolan-3-yl]butanal?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-oxolan-3-yl]butanal has a molecular weight of 272.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-oxolan-3-yl]butanal is sourced from PubChem (CID 125449661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).