(2R)-2-[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-triethylsilyloxypropanal

C21H42O3Si2 — CID 11516854

IUPAC(2R)-2-[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-triethylsilyloxypropanal
SMILESCC[Si](CC)(CC)OC[C@H](C=O)[C@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C21H42O3Si2/c1-9-26(10-2,11-3)23-17-19(16-22)18-12-14-20(15-13-18)24-25(7,8)21(4,5)6/h12,14,16,18-20H,9-11,13,15,17H2,1-8H3/t18-,19-,20-/m0/s1
InChIKeyCHLMALABMIPICJ-UFYCRDLUSA-N
MW398.74 g/mol
LogP6.18
Rot. Bonds10

About (2R)-2-[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-triethylsilyloxypropanal

(2R)-2-[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-triethylsilyloxypropanal (PubChem CID 11516854) has the molecular formula C21H42O3Si2 and a molecular weight of 398.74 g/mol. Its IUPAC name is (2R)-2-[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-triethylsilyloxypropanal.

Molecular Properties

Compound Name(2R)-2-[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-triethylsilyloxypropanal
PubChem CID11516854
Molecular FormulaC21H42O3Si2
Molecular Weight398.74 g/mol
Exact Mass398.27
IUPAC Name(2R)-2-[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-triethylsilyloxypropanal
SMILESCC[Si](CC)(CC)OC[C@H](C=O)[C@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C21H42O3Si2/c1-9-26(10-2,11-3)23-17-19(16-22)18-12-14-20(15-13-18)24-25(7,8)21(4,5)6/h12,14,16,18-20H,9-11,13,15,17H2,1-8H3/t18-,19-,20-/m0/s1
InChIKeyCHLMALABMIPICJ-UFYCRDLUSA-N
XLogP6.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.74
LogP ≤ 56.18
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 (2R)-2-[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-triethylsilyloxypropanal?
The IUPAC name of (2R)-2-[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-triethylsilyloxypropanal (CID 11516854) is (2R)-2-[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-triethylsilyloxypropanal.
What is the SMILES notation for (2R)-2-[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-triethylsilyloxypropanal?
The canonical SMILES for (2R)-2-[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-triethylsilyloxypropanal is CC[Si](CC)(CC)OC[C@H](C=O)[C@H]1C=C[C@H](O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of (2R)-2-[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-triethylsilyloxypropanal?
The InChIKey is CHLMALABMIPICJ-UFYCRDLUSA-N. The full InChI is InChI=1S/C21H42O3Si2/c1-9-26(10-2,11-3)23-17-19(16-22)18-12-14-20(15-13-18)24-25(7,8)21(4,5)6/h12,14,16,18-20H,9-11,13,15,17H2,1-8H3/t18-,19-,20-/m0/s1.
What are the key properties of (2R)-2-[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-triethylsilyloxypropanal?
(2R)-2-[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-triethylsilyloxypropanal has a molecular weight of 398.74 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-triethylsilyloxypropanal is sourced from PubChem (CID 11516854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).