ethyl (4R,5S,6S)-7-butoxy-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxoheptanoate

C23H46O5Si — CID 89380708

IUPACethyl (4R,5S,6S)-7-butoxy-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxoheptanoate
SMILESCCCCOC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)C(=O)OCC
InChIInChI=1S/C23H46O5Si/c1-12-14-15-26-16-17(3)19(28-29(10,11)22(5,6)7)18(4)20(24)23(8,9)21(25)27-13-2/h17-19H,12-16H2,1-11H3/t17-,18+,19-/m0/s1
InChIKeyPMVBUIGUZLFIJW-OTWHNJEPSA-N
MW430.70 g/mol
LogP5.62
Rot. Bonds13

About ethyl (4R,5S,6S)-7-butoxy-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxoheptanoate

ethyl (4R,5S,6S)-7-butoxy-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxoheptanoate (PubChem CID 89380708) has the molecular formula C23H46O5Si and a molecular weight of 430.70 g/mol. Its IUPAC name is ethyl (4R,5S,6S)-7-butoxy-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxoheptanoate.

Molecular Properties

Compound Nameethyl (4R,5S,6S)-7-butoxy-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxoheptanoate
PubChem CID89380708
Molecular FormulaC23H46O5Si
Molecular Weight430.70 g/mol
Exact Mass430.31
IUPAC Nameethyl (4R,5S,6S)-7-butoxy-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxoheptanoate
SMILESCCCCOC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)C(=O)OCC
InChIInChI=1S/C23H46O5Si/c1-12-14-15-26-16-17(3)19(28-29(10,11)22(5,6)7)18(4)20(24)23(8,9)21(25)27-13-2/h17-19H,12-16H2,1-11H3/t17-,18+,19-/m0/s1
InChIKeyPMVBUIGUZLFIJW-OTWHNJEPSA-N
XLogP5.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.70
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S,6S)-7-butoxy-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxoheptanoate?
The IUPAC name of ethyl (4R,5S,6S)-7-butoxy-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxoheptanoate (CID 89380708) is ethyl (4R,5S,6S)-7-butoxy-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxoheptanoate.
What is the SMILES notation for ethyl (4R,5S,6S)-7-butoxy-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxoheptanoate?
The canonical SMILES for ethyl (4R,5S,6S)-7-butoxy-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxoheptanoate is CCCCOC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl (4R,5S,6S)-7-butoxy-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxoheptanoate?
The InChIKey is PMVBUIGUZLFIJW-OTWHNJEPSA-N. The full InChI is InChI=1S/C23H46O5Si/c1-12-14-15-26-16-17(3)19(28-29(10,11)22(5,6)7)18(4)20(24)23(8,9)21(25)27-13-2/h17-19H,12-16H2,1-11H3/t17-,18+,19-/m0/s1.
What are the key properties of ethyl (4R,5S,6S)-7-butoxy-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxoheptanoate?
ethyl (4R,5S,6S)-7-butoxy-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxoheptanoate has a molecular weight of 430.70 g/mol, XLogP of 5.62, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S,6S)-7-butoxy-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxoheptanoate is sourced from PubChem (CID 89380708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).