(1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one

C18H36O4Si2 — CID 10970753

IUPAC(1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C[C@H]1OC2=O
InChIInChI=1S/C18H36O4Si2/c1-17(2,3)23(7,8)21-14-12-11-13(20-16(12)19)15(14)22-24(9,10)18(4,5)6/h12-15H,11H2,1-10H3/t12-,13+,14+,15-/m0/s1
InChIKeyFLEUTWQXKIETOF-YJNKXOJESA-N
MW372.65 g/mol
LogP4.71
Rot. Bonds4

About (1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one

(1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 10970753) has the molecular formula C18H36O4Si2 and a molecular weight of 372.65 g/mol. Its IUPAC name is (1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID10970753
Molecular FormulaC18H36O4Si2
Molecular Weight372.65 g/mol
Exact Mass372.22
IUPAC Name(1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C[C@H]1OC2=O
InChIInChI=1S/C18H36O4Si2/c1-17(2,3)23(7,8)21-14-12-11-13(20-16(12)19)15(14)22-24(9,10)18(4,5)6/h12-15H,11H2,1-10H3/t12-,13+,14+,15-/m0/s1
InChIKeyFLEUTWQXKIETOF-YJNKXOJESA-N
XLogP4.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.65
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one (CID 10970753) is (1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C[C@H]1OC2=O.
What is the InChIKey of (1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is FLEUTWQXKIETOF-YJNKXOJESA-N. The full InChI is InChI=1S/C18H36O4Si2/c1-17(2,3)23(7,8)21-14-12-11-13(20-16(12)19)15(14)22-24(9,10)18(4,5)6/h12-15H,11H2,1-10H3/t12-,13+,14+,15-/m0/s1.
What are the key properties of (1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one?
(1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 372.65 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 10970753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).