(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one

C13H24O3Si — CID 58570828

IUPAC(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESC[C@@H]1C2CC(OC2=O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H24O3Si/c1-8-9-7-10(15-12(9)14)11(8)16-17(5,6)13(2,3)4/h8-11H,7H2,1-6H3/t8-,9?,10?,11-/m1/s1
InChIKeyMPLYRSVKQNSRFP-AGVGLQIMSA-N
MW256.42 g/mol
LogP2.96
Rot. Bonds2

About (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one

(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 58570828) has the molecular formula C13H24O3Si and a molecular weight of 256.42 g/mol. Its IUPAC name is (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID58570828
Molecular FormulaC13H24O3Si
Molecular Weight256.42 g/mol
Exact Mass256.15
IUPAC Name(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESC[C@@H]1C2CC(OC2=O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H24O3Si/c1-8-9-7-10(15-12(9)14)11(8)16-17(5,6)13(2,3)4/h8-11H,7H2,1-6H3/t8-,9?,10?,11-/m1/s1
InChIKeyMPLYRSVKQNSRFP-AGVGLQIMSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 58570828) is (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one is C[C@@H]1C2CC(OC2=O)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is MPLYRSVKQNSRFP-AGVGLQIMSA-N. The full InChI is InChI=1S/C13H24O3Si/c1-8-9-7-10(15-12(9)14)11(8)16-17(5,6)13(2,3)4/h8-11H,7H2,1-6H3/t8-,9?,10?,11-/m1/s1.
What are the key properties of (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one?
(5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 256.42 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 58570828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).