(3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanal

C28H42O3Si — CID 24828358

IUPAC(3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanal
SMILESCCC[C@@H](C[C@H](C[C@H](C)CC=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H42O3Si/c1-7-14-24(22-25(30-6)21-23(2)19-20-29)31-32(28(3,4)5,26-15-10-8-11-16-26)27-17-12-9-13-18-27/h8-13,15-18,20,23-25H,7,14,19,21-22H2,1-6H3/t23-,24+,25+/m1/s1
InChIKeyQTFGBGNLTGXFBM-DSITVLBTSA-N
MW454.73 g/mol
LogP5.75
Rot. Bonds13

About (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanal

(3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanal (PubChem CID 24828358) has the molecular formula C28H42O3Si and a molecular weight of 454.73 g/mol. Its IUPAC name is (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanal.

Molecular Properties

Compound Name(3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanal
PubChem CID24828358
Molecular FormulaC28H42O3Si
Molecular Weight454.73 g/mol
Exact Mass454.29
IUPAC Name(3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanal
SMILESCCC[C@@H](C[C@H](C[C@H](C)CC=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H42O3Si/c1-7-14-24(22-25(30-6)21-23(2)19-20-29)31-32(28(3,4)5,26-15-10-8-11-16-26)27-17-12-9-13-18-27/h8-13,15-18,20,23-25H,7,14,19,21-22H2,1-6H3/t23-,24+,25+/m1/s1
InChIKeyQTFGBGNLTGXFBM-DSITVLBTSA-N
XLogP5.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.73
LogP ≤ 55.75
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,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanal?
The IUPAC name of (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanal (CID 24828358) is (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanal.
What is the SMILES notation for (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanal?
The canonical SMILES for (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanal is CCC[C@@H](C[C@H](C[C@H](C)CC=O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanal?
The InChIKey is QTFGBGNLTGXFBM-DSITVLBTSA-N. The full InChI is InChI=1S/C28H42O3Si/c1-7-14-24(22-25(30-6)21-23(2)19-20-29)31-32(28(3,4)5,26-15-10-8-11-16-26)27-17-12-9-13-18-27/h8-13,15-18,20,23-25H,7,14,19,21-22H2,1-6H3/t23-,24+,25+/m1/s1.
What are the key properties of (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanal?
(3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanal has a molecular weight of 454.73 g/mol, XLogP of 5.75, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanal is sourced from PubChem (CID 24828358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).