[(2R,3S,4S,5S)-6-methoxy-3,5-dimethyl-1,6-dioxo-4-triethylsilyloxyhexan-2-yl] benzoate

C22H34O6Si — CID 10093737

IUPAC[(2R,3S,4S,5S)-6-methoxy-3,5-dimethyl-1,6-dioxo-4-triethylsilyloxyhexan-2-yl] benzoate
SMILESCC[Si](CC)(CC)O[C@@H]([C@@H](C)[C@H](C=O)OC(=O)c1ccccc1)[C@H](C)C(=O)OC
InChIInChI=1S/C22H34O6Si/c1-7-29(8-2,9-3)28-20(17(5)21(24)26-6)16(4)19(15-23)27-22(25)18-13-11-10-12-14-18/h10-17,19-20H,7-9H2,1-6H3/t16-,17-,19-,20-/m0/s1
InChIKeyPHJAUJGHLWPHHQ-ZULIPRJHSA-N
MW422.59 g/mol
LogP4.25
Rot. Bonds12

About [(2R,3S,4S,5S)-6-methoxy-3,5-dimethyl-1,6-dioxo-4-triethylsilyloxyhexan-2-yl] benzoate

[(2R,3S,4S,5S)-6-methoxy-3,5-dimethyl-1,6-dioxo-4-triethylsilyloxyhexan-2-yl] benzoate (PubChem CID 10093737) has the molecular formula C22H34O6Si and a molecular weight of 422.59 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-6-methoxy-3,5-dimethyl-1,6-dioxo-4-triethylsilyloxyhexan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-6-methoxy-3,5-dimethyl-1,6-dioxo-4-triethylsilyloxyhexan-2-yl] benzoate
PubChem CID10093737
Molecular FormulaC22H34O6Si
Molecular Weight422.59 g/mol
Exact Mass422.21
IUPAC Name[(2R,3S,4S,5S)-6-methoxy-3,5-dimethyl-1,6-dioxo-4-triethylsilyloxyhexan-2-yl] benzoate
SMILESCC[Si](CC)(CC)O[C@@H]([C@@H](C)[C@H](C=O)OC(=O)c1ccccc1)[C@H](C)C(=O)OC
InChIInChI=1S/C22H34O6Si/c1-7-29(8-2,9-3)28-20(17(5)21(24)26-6)16(4)19(15-23)27-22(25)18-13-11-10-12-14-18/h10-17,19-20H,7-9H2,1-6H3/t16-,17-,19-,20-/m0/s1
InChIKeyPHJAUJGHLWPHHQ-ZULIPRJHSA-N
XLogP4.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 54.25
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'}

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Related Compounds

[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate
CID 54253557
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CID 20599066
[4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate
CID 542490
[(2R,3R,4S)-1-methoxyimino-3,4-dimethylhexan-2-yl] benzoate
CID 158104237
(3,4-dihydroxy-1-oxobutan-2-yl) benzoate
CID 174516706
1-ethylsulfanylethyl benzoate
CID 132576408
(1-methoxy-1-oxoheptan-2-yl) benzoate
CID 13122642
[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638
(1-methoxy-1,3-dioxohexan-2-yl) benzoate
CID 102385655
1-formamidoethyl benzoate
CID 175311780
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
[(4S,5S,6R)-6-[tert-butyl(diphenyl)silyl]oxy-5-methyl-7-oxohept-1-en-4-yl] benzoate
CID 53495958

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-6-methoxy-3,5-dimethyl-1,6-dioxo-4-triethylsilyloxyhexan-2-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5S)-6-methoxy-3,5-dimethyl-1,6-dioxo-4-triethylsilyloxyhexan-2-yl] benzoate (CID 10093737) is [(2R,3S,4S,5S)-6-methoxy-3,5-dimethyl-1,6-dioxo-4-triethylsilyloxyhexan-2-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5S)-6-methoxy-3,5-dimethyl-1,6-dioxo-4-triethylsilyloxyhexan-2-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5S)-6-methoxy-3,5-dimethyl-1,6-dioxo-4-triethylsilyloxyhexan-2-yl] benzoate is CC[Si](CC)(CC)O[C@@H]([C@@H](C)[C@H](C=O)OC(=O)c1ccccc1)[C@H](C)C(=O)OC.
What is the InChIKey of [(2R,3S,4S,5S)-6-methoxy-3,5-dimethyl-1,6-dioxo-4-triethylsilyloxyhexan-2-yl] benzoate?
The InChIKey is PHJAUJGHLWPHHQ-ZULIPRJHSA-N. The full InChI is InChI=1S/C22H34O6Si/c1-7-29(8-2,9-3)28-20(17(5)21(24)26-6)16(4)19(15-23)27-22(25)18-13-11-10-12-14-18/h10-17,19-20H,7-9H2,1-6H3/t16-,17-,19-,20-/m0/s1.
What are the key properties of [(2R,3S,4S,5S)-6-methoxy-3,5-dimethyl-1,6-dioxo-4-triethylsilyloxyhexan-2-yl] benzoate?
[(2R,3S,4S,5S)-6-methoxy-3,5-dimethyl-1,6-dioxo-4-triethylsilyloxyhexan-2-yl] benzoate has a molecular weight of 422.59 g/mol, XLogP of 4.25, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-6-methoxy-3,5-dimethyl-1,6-dioxo-4-triethylsilyloxyhexan-2-yl] benzoate is sourced from PubChem (CID 10093737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).