(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(2-oxohexyl)oxolan-2-one

C17H32O4Si — CID 10969529

IUPAC(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(2-oxohexyl)oxolan-2-one
SMILESCCCCC(=O)C[C@H]1C(=O)O[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O4Si/c1-8-9-10-13(18)11-14-15(12(2)20-16(14)19)21-22(6,7)17(3,4)5/h12,14-15H,8-11H2,1-7H3/t12-,14+,15-/m0/s1
InChIKeyPKNATLYAVHZTHT-CFVMTHIKSA-N
MW328.53 g/mol
LogP4.09
Rot. Bonds7

About (3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(2-oxohexyl)oxolan-2-one

(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(2-oxohexyl)oxolan-2-one (PubChem CID 10969529) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is (3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(2-oxohexyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(2-oxohexyl)oxolan-2-one
PubChem CID10969529
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Name(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(2-oxohexyl)oxolan-2-one
SMILESCCCCC(=O)C[C@H]1C(=O)O[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O4Si/c1-8-9-10-13(18)11-14-15(12(2)20-16(14)19)21-22(6,7)17(3,4)5/h12,14-15H,8-11H2,1-7H3/t12-,14+,15-/m0/s1
InChIKeyPKNATLYAVHZTHT-CFVMTHIKSA-N
XLogP4.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 54.09
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
(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S)-3,3-dimethyl-2-oxocyclobutyl]oxolan-2-one
CID 10957943
(3R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-methyloxolan-2-one
CID 44604624
[(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate
CID 134969676
4-[[Tert-butyl(dimethyl)silyl]oxymethyl]-3-(6-methylheptanoyl)oxolan-2-one
CID 11348848
methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxoheptan-2-yl]-5-methyloxan-2-yl]propanoate
CID 11419366
4-[Tert-butyl(dimethyl)silyl]oxy-3-hexyl-6-undecyloxan-2-one
CID 14847008
4-[Tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one
CID 20084767
(3S,4S,6R)-tetrahydro-3-hexyl-4-[(t-butyldimethylsilyl)oxy-]6-undecyl-2H-pyran-2-one
CID 22847451
Methyl 7-[4-[tert-butyl(dimethyl)silyl]oxy-2-oxocyclopentyl]heptanoate
CID 56991414
(3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-6-heptadecyloxan-2-one
CID 57147049
(3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S)-2-methyl-3-oxobutyl]oxan-2-one
CID 57788668

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(2-oxohexyl)oxolan-2-one?
The IUPAC name of (3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(2-oxohexyl)oxolan-2-one (CID 10969529) is (3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(2-oxohexyl)oxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(2-oxohexyl)oxolan-2-one?
The canonical SMILES for (3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(2-oxohexyl)oxolan-2-one is CCCCC(=O)C[C@H]1C(=O)O[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(2-oxohexyl)oxolan-2-one?
The InChIKey is PKNATLYAVHZTHT-CFVMTHIKSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-8-9-10-13(18)11-14-15(12(2)20-16(14)19)21-22(6,7)17(3,4)5/h12,14-15H,8-11H2,1-7H3/t12-,14+,15-/m0/s1.
What are the key properties of (3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(2-oxohexyl)oxolan-2-one?
(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(2-oxohexyl)oxolan-2-one has a molecular weight of 328.53 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(2-oxohexyl)oxolan-2-one is sourced from PubChem (CID 10969529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).