(3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylmethoxyhexanal

C21H36O3Si — CID 11783464

IUPAC(3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylmethoxyhexanal
SMILESC[C@@H](CC=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C21H36O3Si/c1-17(13-14-22)20(24-25(6,7)21(3,4)5)18(2)15-23-16-19-11-9-8-10-12-19/h8-12,14,17-18,20H,13,15-16H2,1-7H3/t17-,18-,20+/m0/s1
InChIKeyHXHLUNMYVBRMQY-CMKODMSKSA-N
MW364.60 g/mol
LogP5.45
Rot. Bonds10

About (3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylmethoxyhexanal

(3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylmethoxyhexanal (PubChem CID 11783464) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is (3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylmethoxyhexanal.

Molecular Properties

Compound Name(3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylmethoxyhexanal
PubChem CID11783464
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name(3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylmethoxyhexanal
SMILESC[C@@H](CC=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C21H36O3Si/c1-17(13-14-22)20(24-25(6,7)21(3,4)5)18(2)15-23-16-19-11-9-8-10-12-19/h8-12,14,17-18,20H,13,15-16H2,1-7H3/t17-,18-,20+/m0/s1
InChIKeyHXHLUNMYVBRMQY-CMKODMSKSA-N
XLogP5.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 55.45
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,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylmethoxyhexanal?
The IUPAC name of (3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylmethoxyhexanal (CID 11783464) is (3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylmethoxyhexanal.
What is the SMILES notation for (3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylmethoxyhexanal?
The canonical SMILES for (3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylmethoxyhexanal is C[C@@H](CC=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COCc1ccccc1.
What is the InChIKey of (3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylmethoxyhexanal?
The InChIKey is HXHLUNMYVBRMQY-CMKODMSKSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-17(13-14-22)20(24-25(6,7)21(3,4)5)18(2)15-23-16-19-11-9-8-10-12-19/h8-12,14,17-18,20H,13,15-16H2,1-7H3/t17-,18-,20+/m0/s1.
What are the key properties of (3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylmethoxyhexanal?
(3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylmethoxyhexanal has a molecular weight of 364.60 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylmethoxyhexanal is sourced from PubChem (CID 11783464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).