(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one

C18H36O4Si2 — CID 10894041

IUPAC(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]21
InChIInChI=1S/C18H36O4Si2/c1-17(2,3)23(7,8)21-13-11-12(19)14(16-15(13)20-16)22-24(9,10)18(4,5)6/h13-16H,11H2,1-10H3/t13-,14+,15+,16-/m1/s1
InChIKeyOKFUOKVVHSXDIM-FXUDXRNXSA-N
MW372.65 g/mol
LogP4.51
Rot. Bonds4

About (1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one

(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one (PubChem CID 10894041) has the molecular formula C18H36O4Si2 and a molecular weight of 372.65 g/mol. Its IUPAC name is (1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one.

Molecular Properties

Compound Name(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one
PubChem CID10894041
Molecular FormulaC18H36O4Si2
Molecular Weight372.65 g/mol
Exact Mass372.22
IUPAC Name(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]21
InChIInChI=1S/C18H36O4Si2/c1-17(2,3)23(7,8)21-13-11-12(19)14(16-15(13)20-16)22-24(9,10)18(4,5)6/h13-16H,11H2,1-10H3/t13-,14+,15+,16-/m1/s1
InChIKeyOKFUOKVVHSXDIM-FXUDXRNXSA-N
XLogP4.51
TPSA48.06 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 ≤ 54.51
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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Related Compounds

(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11333985
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 101734318
2,3,4,5,6-Pentakis[(trimethylsilyl)oxy]cyclohexanone
CID 553793
5-[Tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 72805630
(1S,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 9834692
(2R,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one
CID 10248731
(1R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11357368
[(1S,2R,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 11392428
(1S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11470912
(2S,3R,5S,6R)-2,3,4,5,6-pentakis(trimethylsilyloxy)cyclohexan-1-one
CID 101278637
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexan-1-one
CID 177392084

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one?
The IUPAC name of (1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one (CID 10894041) is (1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one.
What is the SMILES notation for (1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one?
The canonical SMILES for (1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one is CC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]21.
What is the InChIKey of (1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one?
The InChIKey is OKFUOKVVHSXDIM-FXUDXRNXSA-N. The full InChI is InChI=1S/C18H36O4Si2/c1-17(2,3)23(7,8)21-13-11-12(19)14(16-15(13)20-16)22-24(9,10)18(4,5)6/h13-16H,11H2,1-10H3/t13-,14+,15+,16-/m1/s1.
What are the key properties of (1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one?
(1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one has a molecular weight of 372.65 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-one is sourced from PubChem (CID 10894041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).