(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]pentanal

C23H42O3Si2 — CID 25034294

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]pentanal
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(CC[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C23H42O3Si2/c1-22(2,3)27(7,8)25-20-14-11-19(12-15-20)13-16-21(17-18-24)26-28(9,10)23(4,5)6/h11-12,14-15,18,21H,13,16-17H2,1-10H3/t21-/m0/s1
InChIKeyXVHVPJPKPULSPV-NRFANRHFSA-N
MW422.76 g/mol
LogP6.98
Rot. Bonds9

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]pentanal

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]pentanal (PubChem CID 25034294) has the molecular formula C23H42O3Si2 and a molecular weight of 422.76 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]pentanal.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]pentanal
PubChem CID25034294
Molecular FormulaC23H42O3Si2
Molecular Weight422.76 g/mol
Exact Mass422.27
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]pentanal
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(CC[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C23H42O3Si2/c1-22(2,3)27(7,8)25-20-14-11-19(12-15-20)13-16-21(17-18-24)26-28(9,10)23(4,5)6/h11-12,14-15,18,21H,13,16-17H2,1-10H3/t21-/m0/s1
InChIKeyXVHVPJPKPULSPV-NRFANRHFSA-N
XLogP6.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.76
LogP ≤ 56.98
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)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]pentanal?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]pentanal (CID 25034294) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]pentanal.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]pentanal?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]pentanal is CC(C)(C)[Si](C)(C)Oc1ccc(CC[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]pentanal?
The InChIKey is XVHVPJPKPULSPV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H42O3Si2/c1-22(2,3)27(7,8)25-20-14-11-19(12-15-20)13-16-21(17-18-24)26-28(9,10)23(4,5)6/h11-12,14-15,18,21H,13,16-17H2,1-10H3/t21-/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]pentanal?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]pentanal has a molecular weight of 422.76 g/mol, XLogP of 6.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]pentanal is sourced from PubChem (CID 25034294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).