(2R,3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal

C21H36O4Si — CID 11111704

IUPAC(2R,3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
SMILESCOc1ccc(CO[C@@H]([C@@H](C)C=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H36O4Si/c1-16(13-22)20(17(2)14-25-26(7,8)21(3,4)5)24-15-18-9-11-19(23-6)12-10-18/h9-13,16-17,20H,14-15H2,1-8H3/t16-,17-,20-/m0/s1
InChIKeyPXBGMBDYJVSRIF-ZWOKBUDYSA-N
MW380.60 g/mol
LogP5.07
Rot. Bonds10

About (2R,3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal

(2R,3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal (PubChem CID 11111704) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is (2R,3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal.

Molecular Properties

Compound Name(2R,3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
PubChem CID11111704
Molecular FormulaC21H36O4Si
Molecular Weight380.60 g/mol
Exact Mass380.24
IUPAC Name(2R,3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
SMILESCOc1ccc(CO[C@@H]([C@@H](C)C=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H36O4Si/c1-16(13-22)20(17(2)14-25-26(7,8)21(3,4)5)24-15-18-9-11-19(23-6)12-10-18/h9-13,16-17,20H,14-15H2,1-8H3/t16-,17-,20-/m0/s1
InChIKeyPXBGMBDYJVSRIF-ZWOKBUDYSA-N
XLogP5.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.60
LogP ≤ 55.07
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal?
The IUPAC name of (2R,3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal (CID 11111704) is (2R,3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal.
What is the SMILES notation for (2R,3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal?
The canonical SMILES for (2R,3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal is COc1ccc(CO[C@@H]([C@@H](C)C=O)[C@@H](C)CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (2R,3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal?
The InChIKey is PXBGMBDYJVSRIF-ZWOKBUDYSA-N. The full InChI is InChI=1S/C21H36O4Si/c1-16(13-22)20(17(2)14-25-26(7,8)21(3,4)5)24-15-18-9-11-19(23-6)12-10-18/h9-13,16-17,20H,14-15H2,1-8H3/t16-,17-,20-/m0/s1.
What are the key properties of (2R,3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal?
(2R,3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal has a molecular weight of 380.60 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal is sourced from PubChem (CID 11111704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).