(1R,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxabicyclo[2.2.1]heptan-2-one

C13H24O4Si — CID 11161619

IUPAC(1R,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxabicyclo[2.2.1]heptan-2-one
SMILESCO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]1CC2=O
InChIInChI=1S/C13H24O4Si/c1-13(2,3)18(5,6)17-12-10-8(14)7-9(16-10)11(12)15-4/h9-12H,7H2,1-6H3/t9-,10+,11-,12-/m1/s1
InChIKeyZQASWXFLAKLTJV-WRWGMCAJSA-N
MW272.42 g/mol
LogP2.13
Rot. Bonds3

About (1R,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxabicyclo[2.2.1]heptan-2-one

(1R,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxabicyclo[2.2.1]heptan-2-one (PubChem CID 11161619) has the molecular formula C13H24O4Si and a molecular weight of 272.42 g/mol. Its IUPAC name is (1R,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxabicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxabicyclo[2.2.1]heptan-2-one
PubChem CID11161619
Molecular FormulaC13H24O4Si
Molecular Weight272.42 g/mol
Exact Mass272.14
IUPAC Name(1R,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxabicyclo[2.2.1]heptan-2-one
SMILESCO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]1CC2=O
InChIInChI=1S/C13H24O4Si/c1-13(2,3)18(5,6)17-12-10-8(14)7-9(16-10)11(12)15-4/h9-12H,7H2,1-6H3/t9-,10+,11-,12-/m1/s1
InChIKeyZQASWXFLAKLTJV-WRWGMCAJSA-N
XLogP2.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 52.13
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

(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11333985
(1R,4R,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[2.2.1]heptan-2-one
CID 14331785
(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexan-1-one
CID 101576205
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 101734318
[(1S,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-oxocyclohexyl] acetate
CID 134836939
(3aS,6S,6aS)-6-(tert-butyldimethylsilyloxy)tetrahydrofuro[3,2-b]furan-3(2H)-one
CID 15834481
(3aS,6R,6aS)-6-(tert-butyldimethylsilyloxy)tetrahydrofuro[3,2-b]furan-3(2H)-one
CID 67049238
5-[Tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 72805630
3-[Tert-butyl(dimethyl)silyl]oxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-one
CID 77251164
(3aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-one
CID 90097266
(1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]heptan-2-one
CID 23254717
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-(methoxymethoxy)cyclohexan-1-one
CID 101576206

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxabicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxabicyclo[2.2.1]heptan-2-one (CID 11161619) is (1R,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxabicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxabicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxabicyclo[2.2.1]heptan-2-one is CO[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@@H]1CC2=O.
What is the InChIKey of (1R,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxabicyclo[2.2.1]heptan-2-one?
The InChIKey is ZQASWXFLAKLTJV-WRWGMCAJSA-N. The full InChI is InChI=1S/C13H24O4Si/c1-13(2,3)18(5,6)17-12-10-8(14)7-9(16-10)11(12)15-4/h9-12H,7H2,1-6H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of (1R,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxabicyclo[2.2.1]heptan-2-one?
(1R,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxabicyclo[2.2.1]heptan-2-one has a molecular weight of 272.42 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxabicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 11161619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).