(1R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one

C14H26O3Si — CID 46180534

IUPAC(1R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC[C@@H]1C(=O)[C@]2(C)O[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O3Si/c1-9-10(17-18(6,7)13(2,3)4)8-11-14(5,16-11)12(9)15/h9-11H,8H2,1-7H3/t9-,10+,11+,14+/m0/s1
InChIKeyLQKGNDSSKXNZLC-ICUOPCATSA-N
MW270.44 g/mol
LogP3.14
Rot. Bonds2

About (1R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one

(1R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 46180534) has the molecular formula C14H26O3Si and a molecular weight of 270.44 g/mol. Its IUPAC name is (1R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID46180534
Molecular FormulaC14H26O3Si
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name(1R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESC[C@@H]1C(=O)[C@]2(C)O[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O3Si/c1-9-10(17-18(6,7)13(2,3)4)8-11-14(5,16-11)12(9)15/h9-11H,8H2,1-7H3/t9-,10+,11+,14+/m0/s1
InChIKeyLQKGNDSSKXNZLC-ICUOPCATSA-N
XLogP3.14
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 46180534) is (1R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one is C[C@@H]1C(=O)[C@]2(C)O[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is LQKGNDSSKXNZLC-ICUOPCATSA-N. The full InChI is InChI=1S/C14H26O3Si/c1-9-10(17-18(6,7)13(2,3)4)8-11-14(5,16-11)12(9)15/h9-11H,8H2,1-7H3/t9-,10+,11+,14+/m0/s1.
What are the key properties of (1R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
(1R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 270.44 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 46180534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).