[(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate

C35H74O6Si3 — CID 135017575

IUPAC[(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate
SMILESCC[Si](CC)(CC)O[C@H](COC(=O)C(C)(C)C)C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C=O
InChIInChI=1S/C35H74O6Si3/c1-16-42(17-2,18-3)39-31(27-38-34(37)35(13,14)15)25-28(10)32(40-43(19-4,20-5)21-6)30(12)33(29(11)26-36)41-44(22-7,23-8)24-9/h26,28-33H,16-25,27H2,1-15H3/t28-,29-,30+,31-,32-,33-/m0/s1
InChIKeyADTSYTUDXLIETM-QXDHOACBSA-N
MW675.23 g/mol
LogP10.24
Rot. Bonds24

About [(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate

[(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate (PubChem CID 135017575) has the molecular formula C35H74O6Si3 and a molecular weight of 675.23 g/mol. Its IUPAC name is [(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate
PubChem CID135017575
Molecular FormulaC35H74O6Si3
Molecular Weight675.23 g/mol
Exact Mass674.48
IUPAC Name[(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate
SMILESCC[Si](CC)(CC)O[C@H](COC(=O)C(C)(C)C)C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C=O
InChIInChI=1S/C35H74O6Si3/c1-16-42(17-2,18-3)39-31(27-38-34(37)35(13,14)15)25-28(10)32(40-43(19-4,20-5)21-6)30(12)33(29(11)26-36)41-44(22-7,23-8)24-9/h26,28-33H,16-25,27H2,1-15H3/t28-,29-,30+,31-,32-,33-/m0/s1
InChIKeyADTSYTUDXLIETM-QXDHOACBSA-N
XLogP10.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.23
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate
CID 10620340
methyl 2-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11395069
(2R,3S,5R,6R)-3,6,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-2,6-dimethylnonanoic acid
CID 54577710
(2R,3S,5R,6R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6-dimethyl-5-triethylsilyloxynonanoic acid
CID 54578144
methyl (2S,3R,4S,5R,6S)-3-methoxy-2,4,6-trimethyl-7-oxo-5-triethylsilyloxyheptanoate
CID 134879224
(2R,3S,5R,6R,8R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,6,8-trimethyl-5-triethylsilyloxynonanoic acid
CID 135043551
methyl (2S,3S,4R,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate
CID 10027982
[(2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethyl-9-oxononyl] 2,2-dimethylpropanoate
CID 21638267
Ethyl 7-[5-[dimethoxy(methyl)silyl]pentanoyloxy]-2-[2-[5-[dimethoxy(methyl)silyl]pentanoyloxy]propyl]-5-propanoyloxyoctanoate
CID 22954469
(2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethyl-9-tri(propan-2-yl)silyloxyundecanal
CID 57005796
2-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]acetaldehyde
CID 57044160
Methyl 2-hexyl-3,5-bis(trimethylsilyloxy)hexadecanoate
CID 88099970

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate (CID 135017575) is [(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate is CC[Si](CC)(CC)O[C@H](COC(=O)C(C)(C)C)C[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C=O.
What is the InChIKey of [(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate?
The InChIKey is ADTSYTUDXLIETM-QXDHOACBSA-N. The full InChI is InChI=1S/C35H74O6Si3/c1-16-42(17-2,18-3)39-31(27-38-34(37)35(13,14)15)25-28(10)32(40-43(19-4,20-5)21-6)30(12)33(29(11)26-36)41-44(22-7,23-8)24-9/h26,28-33H,16-25,27H2,1-15H3/t28-,29-,30+,31-,32-,33-/m0/s1.
What are the key properties of [(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate?
[(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate has a molecular weight of 675.23 g/mol, XLogP of 10.24, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135017575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).