(1S,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dioxabicyclo[4.1.0]heptan-5-one

C12H22O4Si — CID 14886220

IUPAC(1S,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dioxabicyclo[4.1.0]heptan-5-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C12H22O4Si/c1-12(2,3)17(4,5)15-7-8-10(13)11-9(16-11)6-14-8/h8-9,11H,6-7H2,1-5H3/t8-,9+,11+/m1/s1
InChIKeyHGXUUVFPPMWNCW-YWVKMMECSA-N
MW258.39 g/mol
LogP1.74
Rot. Bonds3

About (1S,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dioxabicyclo[4.1.0]heptan-5-one

(1S,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dioxabicyclo[4.1.0]heptan-5-one (PubChem CID 14886220) has the molecular formula C12H22O4Si and a molecular weight of 258.39 g/mol. Its IUPAC name is (1S,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dioxabicyclo[4.1.0]heptan-5-one.

Molecular Properties

Compound Name(1S,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dioxabicyclo[4.1.0]heptan-5-one
PubChem CID14886220
Molecular FormulaC12H22O4Si
Molecular Weight258.39 g/mol
Exact Mass258.13
IUPAC Name(1S,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dioxabicyclo[4.1.0]heptan-5-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1OC[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C12H22O4Si/c1-12(2,3)17(4,5)15-7-8-10(13)11-9(16-11)6-14-8/h8-9,11H,6-7H2,1-5H3/t8-,9+,11+/m1/s1
InChIKeyHGXUUVFPPMWNCW-YWVKMMECSA-N
XLogP1.74
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1S,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The IUPAC name of (1S,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dioxabicyclo[4.1.0]heptan-5-one (CID 14886220) is (1S,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dioxabicyclo[4.1.0]heptan-5-one.
What is the SMILES notation for (1S,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The canonical SMILES for (1S,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dioxabicyclo[4.1.0]heptan-5-one is CC(C)(C)[Si](C)(C)OC[C@H]1OC[C@@H]2O[C@@H]2C1=O.
What is the InChIKey of (1S,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dioxabicyclo[4.1.0]heptan-5-one?
The InChIKey is HGXUUVFPPMWNCW-YWVKMMECSA-N. The full InChI is InChI=1S/C12H22O4Si/c1-12(2,3)17(4,5)15-7-8-10(13)11-9(16-11)6-14-8/h8-9,11H,6-7H2,1-5H3/t8-,9+,11+/m1/s1.
What are the key properties of (1S,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dioxabicyclo[4.1.0]heptan-5-one?
(1S,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dioxabicyclo[4.1.0]heptan-5-one has a molecular weight of 258.39 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dioxabicyclo[4.1.0]heptan-5-one is sourced from PubChem (CID 14886220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).