[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxoheptan-2-yl] 2,2-dimethylpropanoate

C18H36O4Si — CID 11067931

IUPAC[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxoheptan-2-yl] 2,2-dimethylpropanoate
SMILESCC(CCC[C@@H](C=O)O[Si](C)(C)C(C)(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C18H36O4Si/c1-14(21-16(20)17(2,3)4)11-10-12-15(13-19)22-23(8,9)18(5,6)7/h13-15H,10-12H2,1-9H3/t14?,15-/m0/s1
InChIKeyNMHFKSCODXZEOS-LOACHALJSA-N
MW344.57 g/mol
LogP4.72
Rot. Bonds8

About [(6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxoheptan-2-yl] 2,2-dimethylpropanoate

[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxoheptan-2-yl] 2,2-dimethylpropanoate (PubChem CID 11067931) has the molecular formula C18H36O4Si and a molecular weight of 344.57 g/mol. Its IUPAC name is [(6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxoheptan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxoheptan-2-yl] 2,2-dimethylpropanoate
PubChem CID11067931
Molecular FormulaC18H36O4Si
Molecular Weight344.57 g/mol
Exact Mass344.24
IUPAC Name[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxoheptan-2-yl] 2,2-dimethylpropanoate
SMILESCC(CCC[C@@H](C=O)O[Si](C)(C)C(C)(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C18H36O4Si/c1-14(21-16(20)17(2,3)4)11-10-12-15(13-19)22-23(8,9)18(5,6)7/h13-15H,10-12H2,1-9H3/t14?,15-/m0/s1
InChIKeyNMHFKSCODXZEOS-LOACHALJSA-N
XLogP4.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl (5S,6S)-5,6-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-7-oxoheptanoate
CID 14463532
[(5S)-6-oxo-5-tri(propan-2-yl)silyloxyhexyl] 2,2-dimethylpropanoate
CID 101994424
[(6S)-7-oxo-6-tri(propan-2-yl)silyloxyheptyl] 2,2-dimethylpropanoate
CID 101994425
[(6S)-2-(2,2-dimethylpropanoyloxy)-7-oxo-6-tri(propan-2-yl)silyloxyheptyl] 2,2-dimethylpropanoate
CID 101994426
Methyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxoheptanoate
CID 14463531
(5S, 6R) methyl 5,6-di(tert-butyldimethylsiloxy)-7-oxoheptanoate
CID 86598271
[(5R,6S)-6-methyl-7-oxo-5-triethylsilyloxyheptyl] 2,2-dimethylpropanoate
CID 10618415
[(2R)-6-[tert-butyl(dimethyl)silyl]oxy-1-oxohexan-2-yl] acetate
CID 11196997
Methyl 9-[tert-butyl(dimethyl)silyl]oxy-10-oxodecanoate
CID 11843719
tert-butyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxohexanoate
CID 21763552
methyl (5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxo-6-trimethylsilyloxyheptanoate
CID 46201676
methyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-6-oxohexanoate
CID 46201677

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxoheptan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxoheptan-2-yl] 2,2-dimethylpropanoate (CID 11067931) is [(6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxoheptan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxoheptan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxoheptan-2-yl] 2,2-dimethylpropanoate is CC(CCC[C@@H](C=O)O[Si](C)(C)C(C)(C)C)OC(=O)C(C)(C)C.
What is the InChIKey of [(6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxoheptan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is NMHFKSCODXZEOS-LOACHALJSA-N. The full InChI is InChI=1S/C18H36O4Si/c1-14(21-16(20)17(2,3)4)11-10-12-15(13-19)22-23(8,9)18(5,6)7/h13-15H,10-12H2,1-9H3/t14?,15-/m0/s1.
What are the key properties of [(6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxoheptan-2-yl] 2,2-dimethylpropanoate?
[(6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxoheptan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 344.57 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-oxoheptan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11067931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).