3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enal

C16H30O3Si — CID 57135470

IUPAC3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enal
SMILESCC(=CC=O)[C@@H]1OC[C@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O3Si/c1-12-10-14(19-20(6,7)16(3,4)5)15(18-11-12)13(2)8-9-17/h8-9,12,14-15H,10-11H2,1-7H3/t12-,14-,15+/m1/s1
InChIKeyOBUFIGXAZPIVIS-YUELXQCFSA-N
MW298.50 g/mol
LogP3.95
Rot. Bonds4

About 3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enal

3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enal (PubChem CID 57135470) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is 3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enal.

Molecular Properties

Compound Name3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enal
PubChem CID57135470
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Name3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enal
SMILESCC(=CC=O)[C@@H]1OC[C@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O3Si/c1-12-10-14(19-20(6,7)16(3,4)5)15(18-11-12)13(2)8-9-17/h8-9,12,14-15H,10-11H2,1-7H3/t12-,14-,15+/m1/s1
InChIKeyOBUFIGXAZPIVIS-YUELXQCFSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 53.95
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enal with MolForge

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Launch Full Analysis

Related Compounds

(Z)-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]prop-2-enal
CID 11265714
(E)-3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enal
CID 11809622
(E)-3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enal
CID 22848920
tert-butyl-[(2S,3R,5R)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-5-methyloxan-3-yl]oxy-dimethylsilane
CID 22848926
tert-butyl-[(2S,3R,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-5-methyloxan-3-yl]oxy-dimethylsilane
CID 22848928
5-[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]hexa-2,4-dienal
CID 56605813
3-[(2S,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]but-2-enal
CID 56631653
tert-butyl-[(2S,3R,5R)-2-deca-2,4,6-trien-2-yl-5-methyloxan-3-yl]oxy-dimethylsilane
CID 57078524
tert-butyl-[(2S,3R,5S)-2-deca-2,4,6-trien-2-yl-5-methyloxan-3-yl]oxy-dimethylsilane
CID 57086607
tert-butyl-[(2S,3R,5S)-2-[(2E,4Z,6E)-deca-2,4,6-trien-2-yl]-5-methyloxan-3-yl]oxy-dimethylsilane
CID 88485665
tert-butyl-[(2S,3R,5R)-2-[(2E,4Z,6E)-deca-2,4,6-trien-2-yl]-5-methyloxan-3-yl]oxy-dimethylsilane
CID 88485666
(2E,4E)-5-[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]hexa-2,4-dienal
CID 88485834

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enal?
The IUPAC name of 3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enal (CID 57135470) is 3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enal.
What is the SMILES notation for 3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enal?
The canonical SMILES for 3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enal is CC(=CC=O)[C@@H]1OC[C@H](C)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enal?
The InChIKey is OBUFIGXAZPIVIS-YUELXQCFSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-12-10-14(19-20(6,7)16(3,4)5)15(18-11-12)13(2)8-9-17/h8-9,12,14-15H,10-11H2,1-7H3/t12-,14-,15+/m1/s1.
What are the key properties of 3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enal?
3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enal has a molecular weight of 298.50 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]but-2-enal is sourced from PubChem (CID 57135470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).