[(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate

C19H38O4Si — CID 134969676

IUPAC[(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate
SMILESCCC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@H](O[Si](CC)(CC)CC)C(C)C
InChIInChI=1S/C19H38O4Si/c1-9-17(21)13-18(22-16(8)20)15(7)19(14(5)6)23-24(10-2,11-3)12-4/h14-15,18-19H,9-13H2,1-8H3/t15-,18+,19+/m0/s1
InChIKeyKNPLNVKSXWSIHW-KFKAGJAMSA-N
MW358.60 g/mol
LogP4.97
Rot. Bonds12

About [(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate

[(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate (PubChem CID 134969676) has the molecular formula C19H38O4Si and a molecular weight of 358.60 g/mol. Its IUPAC name is [(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate
PubChem CID134969676
Molecular FormulaC19H38O4Si
Molecular Weight358.60 g/mol
Exact Mass358.25
IUPAC Name[(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate
SMILESCCC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@H](O[Si](CC)(CC)CC)C(C)C
InChIInChI=1S/C19H38O4Si/c1-9-17(21)13-18(22-16(8)20)15(7)19(14(5)6)23-24(10-2,11-3)12-4/h14-15,18-19H,9-13H2,1-8H3/t15-,18+,19+/m0/s1
InChIKeyKNPLNVKSXWSIHW-KFKAGJAMSA-N
XLogP4.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.60
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(tert-Butyldimethylsiloxy)-3,4,5,6-tetrahydro-6-methyl-3-(2-oxopropyl)-2H-pyran-2-one
CID 130361
(3S,4S)-4-[(S)-2-(tert-butyldimethylsiloxy)tridecyl]-3-hexyl-2-oxetanone
CID 11583592
(3R^*^,4S^*^)-3-Hexyl-3-(trimethylsilyl)-4-[(S^*^)-2'-(tert-butyl-dimethylsiloxy)-2'-cyclohexylethyl]-2-oxetanone
CID 10504502
(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one
CID 10615212
[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate
CID 10620340
[(2S,3R)-3-methyl-4-oxohexan-2-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 10882872
(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one
CID 10929596
1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one
CID 10947879
(2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal
CID 11142047
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970
(2S,3S,5R)-2-hexyl-3-hydroxy-5-((triisopropylsilyl)oxy)hexadecanoic acid
CID 11353049
methyl 2-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11395069

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate?
The IUPAC name of [(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate (CID 134969676) is [(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate.
What is the SMILES notation for [(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate?
The canonical SMILES for [(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate is CCC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@H](O[Si](CC)(CC)CC)C(C)C.
What is the InChIKey of [(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate?
The InChIKey is KNPLNVKSXWSIHW-KFKAGJAMSA-N. The full InChI is InChI=1S/C19H38O4Si/c1-9-17(21)13-18(22-16(8)20)15(7)19(14(5)6)23-24(10-2,11-3)12-4/h14-15,18-19H,9-13H2,1-8H3/t15-,18+,19+/m0/s1.
What are the key properties of [(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate?
[(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate has a molecular weight of 358.60 g/mol, XLogP of 4.97, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate is sourced from PubChem (CID 134969676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).