ethyl (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanoate

C36H76O6Si3 — CID 11456709

IUPACethyl (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanoate
SMILESCCOC(=O)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H76O6Si3/c1-21-39-30(37)24-22-23-27(2)31(42-45(19,20)35(10,11)12)28(3)32(38)36(13,14)29(41-44(17,18)34(7,8)9)25-26-40-43(15,16)33(4,5)6/h27-29,31H,21-26H2,1-20H3/t27-,28+,29-,31-/m0/s1
InChIKeyBALCSSRDMIXHPY-MOWYSQRCSA-N
MW689.26 g/mol
LogP10.78
Rot. Bonds18

About ethyl (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanoate

ethyl (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanoate (PubChem CID 11456709) has the molecular formula C36H76O6Si3 and a molecular weight of 689.26 g/mol. Its IUPAC name is ethyl (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanoate.

Molecular Properties

Compound Nameethyl (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanoate
PubChem CID11456709
Molecular FormulaC36H76O6Si3
Molecular Weight689.26 g/mol
Exact Mass688.49
IUPAC Nameethyl (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanoate
SMILESCCOC(=O)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H76O6Si3/c1-21-39-30(37)24-22-23-27(2)31(42-45(19,20)35(10,11)12)28(3)32(38)36(13,14)29(41-44(17,18)34(7,8)9)25-26-40-43(15,16)33(4,5)6/h27-29,31H,21-26H2,1-20H3/t27-,28+,29-,31-/m0/s1
InChIKeyBALCSSRDMIXHPY-MOWYSQRCSA-N
XLogP10.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.26
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanoate?
The IUPAC name of ethyl (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanoate (CID 11456709) is ethyl (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanoate.
What is the SMILES notation for ethyl (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanoate?
The canonical SMILES for ethyl (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanoate is CCOC(=O)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanoate?
The InChIKey is BALCSSRDMIXHPY-MOWYSQRCSA-N. The full InChI is InChI=1S/C36H76O6Si3/c1-21-39-30(37)24-22-23-27(2)31(42-45(19,20)35(10,11)12)28(3)32(38)36(13,14)29(41-44(17,18)34(7,8)9)25-26-40-43(15,16)33(4,5)6/h27-29,31H,21-26H2,1-20H3/t27-,28+,29-,31-/m0/s1.
What are the key properties of ethyl (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanoate?
ethyl (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanoate has a molecular weight of 689.26 g/mol, XLogP of 10.78, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6S,7R,10S)-6,10,12-tris[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,9-tetramethyl-8-oxododecanoate is sourced from PubChem (CID 11456709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).