(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one

C17H34O3Si — CID 10615212

IUPAC(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one
SMILESCC[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C17H34O3Si/c1-9-14(11-19-21(7,8)17(4,5)6)15-12(2)10-13(3)16(18)20-15/h12-15H,9-11H2,1-8H3/t12-,13+,14-,15-/m0/s1
InChIKeyYXGAYIADIDYSHH-XGUBFFRZSA-N
MW314.54 g/mol
LogP4.62
Rot. Bonds5

About (3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one

(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one (PubChem CID 10615212) has the molecular formula C17H34O3Si and a molecular weight of 314.54 g/mol. Its IUPAC name is (3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one
PubChem CID10615212
Molecular FormulaC17H34O3Si
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Name(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one
SMILESCC[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C17H34O3Si/c1-9-14(11-19-21(7,8)17(4,5)6)15-12(2)10-13(3)16(18)20-15/h12-15H,9-11H2,1-8H3/t12-,13+,14-,15-/m0/s1
InChIKeyYXGAYIADIDYSHH-XGUBFFRZSA-N
XLogP4.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 54.62
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

4-(tert-Butyldimethylsiloxy)-3,4,5,6-tetrahydro-6-methyl-3-(2-oxopropyl)-2H-pyran-2-one
CID 130361
(5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-one
CID 10849827
(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
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
methyl 2-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11395069
(3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one
CID 11844300
(3S,4R,5R,6R)-3,5,6-trimethyl-4-triethylsilyloxyoxan-2-one
CID 15547025
2-[(2S,3S,4S,5R)-3,5-dimethyl-6-oxo-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetaldehyde
CID 42600667
ethyl (4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldecanoate
CID 56591110
Methyl 3-[2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propanoate
CID 85341340
Methyl 3-[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propanoate
CID 85341341

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one (CID 10615212) is (3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one is CC[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)[C@H](C)C[C@@H]1C.
What is the InChIKey of (3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one?
The InChIKey is YXGAYIADIDYSHH-XGUBFFRZSA-N. The full InChI is InChI=1S/C17H34O3Si/c1-9-14(11-19-21(7,8)17(4,5)6)15-12(2)10-13(3)16(18)20-15/h12-15H,9-11H2,1-8H3/t12-,13+,14-,15-/m0/s1.
What are the key properties of (3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one?
(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one has a molecular weight of 314.54 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one is sourced from PubChem (CID 10615212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).