1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone

C16H32O3Si — CID 10924589

IUPAC1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone
SMILESCC(=O)[C@@H]1OC(C)(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C16H32O3Si/c1-11-13(19-20(8,9)15(3,4)5)10-16(6,7)18-14(11)12(2)17/h11,13-14H,10H2,1-9H3/t11-,13-,14+/m0/s1
InChIKeyBSGVBORQSMKKCH-FPMFFAJLSA-N
MW300.52 g/mol
LogP4.17
Rot. Bonds3

About 1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone

1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone (PubChem CID 10924589) has the molecular formula C16H32O3Si and a molecular weight of 300.52 g/mol. Its IUPAC name is 1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone
PubChem CID10924589
Molecular FormulaC16H32O3Si
Molecular Weight300.52 g/mol
Exact Mass300.21
IUPAC Name1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone
SMILESCC(=O)[C@@H]1OC(C)(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C16H32O3Si/c1-11-13(19-20(8,9)15(3,4)5)10-16(6,7)18-14(11)12(2)17/h11,13-14H,10H2,1-9H3/t11-,13-,14+/m0/s1
InChIKeyBSGVBORQSMKKCH-FPMFFAJLSA-N
XLogP4.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.52
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 11471775
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 56946000
1-[(2R,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]ethanone
CID 11141191
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11140705
(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidine-2-carboxylic acid
CID 67282800
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 57088463
[(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 11744036
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912939
methyl (3aR,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11474353
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
[(1R,2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl] acetate
CID 177473413
[3-[tert-butyl(dimethyl)silyl]oxy-1-ethynylcyclobutyl] carbamate
CID 175168819

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone?
The IUPAC name of 1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone (CID 10924589) is 1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone?
The canonical SMILES for 1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone is CC(=O)[C@@H]1OC(C)(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of 1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone?
The InChIKey is BSGVBORQSMKKCH-FPMFFAJLSA-N. The full InChI is InChI=1S/C16H32O3Si/c1-11-13(19-20(8,9)15(3,4)5)10-16(6,7)18-14(11)12(2)17/h11,13-14H,10H2,1-9H3/t11-,13-,14+/m0/s1.
What are the key properties of 1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone?
1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone has a molecular weight of 300.52 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone is sourced from PubChem (CID 10924589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).