(1S,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione

C19H36O5Si2 — CID 86660517

IUPAC(1S,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(=O)C[C@@]2(O[Si](C)(C)C(C)(C)C)C[C@H]1OC2=O
InChIInChI=1S/C19H36O5Si2/c1-17(2,3)25(7,8)23-15-13(20)11-19(12-14(15)22-16(19)21)24-26(9,10)18(4,5)6/h14-15H,11-12H2,1-10H3/t14-,15-,19-/m1/s1
InChIKeyFFOYFXDUTFZGGA-SPYBWZPUSA-N
MW400.66 g/mol
LogP4.43
Rot. Bonds4

About (1S,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione

(1S,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione (PubChem CID 86660517) has the molecular formula C19H36O5Si2 and a molecular weight of 400.66 g/mol. Its IUPAC name is (1S,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione.

Molecular Properties

Compound Name(1S,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione
PubChem CID86660517
Molecular FormulaC19H36O5Si2
Molecular Weight400.66 g/mol
Exact Mass400.21
IUPAC Name(1S,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(=O)C[C@@]2(O[Si](C)(C)C(C)(C)C)C[C@H]1OC2=O
InChIInChI=1S/C19H36O5Si2/c1-17(2,3)25(7,8)23-15-13(20)11-19(12-14(15)22-16(19)21)24-26(9,10)18(4,5)6/h14-15H,11-12H2,1-10H3/t14-,15-,19-/m1/s1
InChIKeyFFOYFXDUTFZGGA-SPYBWZPUSA-N
XLogP4.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.66
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,4S,5R)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 11781203
(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 10541218
(1S,2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-triethylsilyloxy-6-oxabicyclo[3.2.1]octan-7-one
CID 11827413
ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 168333537
(1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 10780839
Methyl 1,3,4,5-tetrakis[(trimethylsilyl)oxy]cyclohexanecarboxylate
CID 631359
methyl (1S,3R,4S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 15720344
(1R,3R,4S,5S,6S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid
CID 15720346
(1R,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 11165516
(1S, 3R, 4R, 5R)-1,4-di(tert-butyldimethylsilyloxy)-3-hydroxycyclohexan-1,5-carbolactone
CID 11188858
(1R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 69474757
(1R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 69474758

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione?
The IUPAC name of (1S,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione (CID 86660517) is (1S,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione.
What is the SMILES notation for (1S,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione?
The canonical SMILES for (1S,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione is CC(C)(C)[Si](C)(C)O[C@@H]1C(=O)C[C@@]2(O[Si](C)(C)C(C)(C)C)C[C@H]1OC2=O.
What is the InChIKey of (1S,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione?
The InChIKey is FFOYFXDUTFZGGA-SPYBWZPUSA-N. The full InChI is InChI=1S/C19H36O5Si2/c1-17(2,3)25(7,8)23-15-13(20)11-19(12-14(15)22-16(19)21)24-26(9,10)18(4,5)6/h14-15H,11-12H2,1-10H3/t14-,15-,19-/m1/s1.
What are the key properties of (1S,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione?
(1S,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione has a molecular weight of 400.66 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-oxabicyclo[3.2.1]octane-3,7-dione is sourced from PubChem (CID 86660517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).