3-[(2R,4R,5R)-4-methyl-5-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]oxolan-2-yl]propanal

C21H40O3Si — CID 11451492

IUPAC3-[(2R,4R,5R)-4-methyl-5-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]oxolan-2-yl]propanal
SMILESC/C(=C\CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1O[C@H](CCC=O)C[C@H]1C
InChIInChI=1S/C21H40O3Si/c1-15(2)25(16(3)4,17(5)6)23-13-11-18(7)21-19(8)14-20(24-21)10-9-12-22/h11-12,15-17,19-21H,9-10,13-14H2,1-8H3/b18-11+/t19-,20-,21+/m1/s1
InChIKeyFBKGPXJXOSDCIF-AMSCELMMSA-N
MW368.63 g/mol
LogP5.90
Rot. Bonds10

About 3-[(2R,4R,5R)-4-methyl-5-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]oxolan-2-yl]propanal

3-[(2R,4R,5R)-4-methyl-5-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]oxolan-2-yl]propanal (PubChem CID 11451492) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is 3-[(2R,4R,5R)-4-methyl-5-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]oxolan-2-yl]propanal.

Molecular Properties

Compound Name3-[(2R,4R,5R)-4-methyl-5-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]oxolan-2-yl]propanal
PubChem CID11451492
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Name3-[(2R,4R,5R)-4-methyl-5-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]oxolan-2-yl]propanal
SMILESC/C(=C\CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1O[C@H](CCC=O)C[C@H]1C
InChIInChI=1S/C21H40O3Si/c1-15(2)25(16(3)4,17(5)6)23-13-11-18(7)21-19(8)14-20(24-21)10-9-12-22/h11-12,15-17,19-21H,9-10,13-14H2,1-8H3/b18-11+/t19-,20-,21+/m1/s1
InChIKeyFBKGPXJXOSDCIF-AMSCELMMSA-N
XLogP5.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 55.90
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R,5R)-4-methyl-5-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]oxolan-2-yl]propanal?
The IUPAC name of 3-[(2R,4R,5R)-4-methyl-5-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]oxolan-2-yl]propanal (CID 11451492) is 3-[(2R,4R,5R)-4-methyl-5-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]oxolan-2-yl]propanal.
What is the SMILES notation for 3-[(2R,4R,5R)-4-methyl-5-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]oxolan-2-yl]propanal?
The canonical SMILES for 3-[(2R,4R,5R)-4-methyl-5-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]oxolan-2-yl]propanal is C/C(=C\CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1O[C@H](CCC=O)C[C@H]1C.
What is the InChIKey of 3-[(2R,4R,5R)-4-methyl-5-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]oxolan-2-yl]propanal?
The InChIKey is FBKGPXJXOSDCIF-AMSCELMMSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-15(2)25(16(3)4,17(5)6)23-13-11-18(7)21-19(8)14-20(24-21)10-9-12-22/h11-12,15-17,19-21H,9-10,13-14H2,1-8H3/b18-11+/t19-,20-,21+/m1/s1.
What are the key properties of 3-[(2R,4R,5R)-4-methyl-5-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]oxolan-2-yl]propanal?
3-[(2R,4R,5R)-4-methyl-5-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]oxolan-2-yl]propanal has a molecular weight of 368.63 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R,5R)-4-methyl-5-[(E)-4-tri(propan-2-yl)silyloxybut-2-en-2-yl]oxolan-2-yl]propanal is sourced from PubChem (CID 11451492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).