(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-4H-1,3-dioxin-4-yl]propanal

C15H28O4Si — CID 134856082

IUPAC(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-4H-1,3-dioxin-4-yl]propanal
SMILESCC1(C)OC=C[C@@H]([C@@H](CC=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C15H28O4Si/c1-14(2,3)20(6,7)19-13(8-10-16)12-9-11-17-15(4,5)18-12/h9-13H,8H2,1-7H3/t12-,13+/m0/s1
InChIKeyVJPKBTSQWYHYRT-QWHCGFSZSA-N
MW300.47 g/mol
LogP3.63
Rot. Bonds5

About (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-4H-1,3-dioxin-4-yl]propanal

(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-4H-1,3-dioxin-4-yl]propanal (PubChem CID 134856082) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-4H-1,3-dioxin-4-yl]propanal.

Molecular Properties

Compound Name(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-4H-1,3-dioxin-4-yl]propanal
PubChem CID134856082
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Name(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-4H-1,3-dioxin-4-yl]propanal
SMILESCC1(C)OC=C[C@@H]([C@@H](CC=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C15H28O4Si/c1-14(2,3)20(6,7)19-13(8-10-16)12-9-11-17-15(4,5)18-12/h9-13H,8H2,1-7H3/t12-,13+/m0/s1
InChIKeyVJPKBTSQWYHYRT-QWHCGFSZSA-N
XLogP3.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 53.63
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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Related Compounds

(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 11426573

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-4H-1,3-dioxin-4-yl]propanal?
The IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-4H-1,3-dioxin-4-yl]propanal (CID 134856082) is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-4H-1,3-dioxin-4-yl]propanal.
What is the SMILES notation for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-4H-1,3-dioxin-4-yl]propanal?
The canonical SMILES for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-4H-1,3-dioxin-4-yl]propanal is CC1(C)OC=C[C@@H]([C@@H](CC=O)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-4H-1,3-dioxin-4-yl]propanal?
The InChIKey is VJPKBTSQWYHYRT-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H28O4Si/c1-14(2,3)20(6,7)19-13(8-10-16)12-9-11-17-15(4,5)18-12/h9-13H,8H2,1-7H3/t12-,13+/m0/s1.
What are the key properties of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-4H-1,3-dioxin-4-yl]propanal?
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-4H-1,3-dioxin-4-yl]propanal has a molecular weight of 300.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-4H-1,3-dioxin-4-yl]propanal is sourced from PubChem (CID 134856082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).