(2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal

C20H44O4Si2 — CID 14603948

IUPAC(2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal
SMILESCC(C=O)CC[C@H](CCO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C
InChIInChI=1S/C20H44O4Si2/c1-18(16-21)10-11-19(23-17-22-14-15-25(5,6)7)12-13-24-26(8,9)20(2,3)4/h16,18-19H,10-15,17H2,1-9H3/t18?,19-/m1/s1
InChIKeyGWAYWFJKSJDAPL-MUMRKEEXSA-N
MW404.74 g/mol
LogP5.71
Rot. Bonds14

About (2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal

(2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal (PubChem CID 14603948) has the molecular formula C20H44O4Si2 and a molecular weight of 404.74 g/mol. Its IUPAC name is (2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal.

Molecular Properties

Compound Name(2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal
PubChem CID14603948
Molecular FormulaC20H44O4Si2
Molecular Weight404.74 g/mol
Exact Mass404.28
IUPAC Name(2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal
SMILESCC(C=O)CC[C@H](CCO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C
InChIInChI=1S/C20H44O4Si2/c1-18(16-21)10-11-19(23-17-22-14-15-25(5,6)7)12-13-24-26(8,9)20(2,3)4/h16,18-19H,10-15,17H2,1-9H3/t18?,19-/m1/s1
InChIKeyGWAYWFJKSJDAPL-MUMRKEEXSA-N
XLogP5.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.74
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal?
The IUPAC name of (2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal (CID 14603948) is (2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal.
What is the SMILES notation for (2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal?
The canonical SMILES for (2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal is CC(C=O)CC[C@H](CCO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C.
What is the InChIKey of (2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal?
The InChIKey is GWAYWFJKSJDAPL-MUMRKEEXSA-N. The full InChI is InChI=1S/C20H44O4Si2/c1-18(16-21)10-11-19(23-17-22-14-15-25(5,6)7)12-13-24-26(8,9)20(2,3)4/h16,18-19H,10-15,17H2,1-9H3/t18?,19-/m1/s1.
What are the key properties of (2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal?
(2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal has a molecular weight of 404.74 g/mol, XLogP of 5.71, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-(2-trimethylsilylethoxymethoxy)heptanal is sourced from PubChem (CID 14603948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).