(1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione

C13H21FO5Si — CID 10780839

IUPAC(1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(=O)[C@H](F)[C@]2(O)C[C@H]1OC2=O
InChIInChI=1S/C13H21FO5Si/c1-12(2,3)20(4,5)19-9-7-6-13(17,11(16)18-7)10(14)8(9)15/h7,9-10,17H,6H2,1-5H3/t7-,9+,10+,13-/m1/s1
InChIKeyLTTXXLLCQJBGJW-ZRPKBAQZSA-N
MW304.39 g/mol
LogP1.34
Rot. Bonds2

About (1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione

(1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione (PubChem CID 10780839) has the molecular formula C13H21FO5Si and a molecular weight of 304.39 g/mol. Its IUPAC name is (1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione.

Molecular Properties

Compound Name(1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
PubChem CID10780839
Molecular FormulaC13H21FO5Si
Molecular Weight304.39 g/mol
Exact Mass304.11
IUPAC Name(1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(=O)[C@H](F)[C@]2(O)C[C@H]1OC2=O
InChIInChI=1S/C13H21FO5Si/c1-12(2,3)20(4,5)19-9-7-6-13(17,11(16)18-7)10(14)8(9)15/h7,9-10,17H,6H2,1-5H3/t7-,9+,10+,13-/m1/s1
InChIKeyLTTXXLLCQJBGJW-ZRPKBAQZSA-N
XLogP1.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.34
H-Bond Donors ≤ 51
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,3R,5R)-3-[(tert-Butyldimethylsilyl)oxy]-1-hydroxy-6-oxa-bicyclo[3.2.1]octane-4,7-dione
CID 58906148
(1R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione
CID 10541218
methyl (1R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 15720337
methyl (1S,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
CID 15720341
(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
3-[Tert-butyl(dimethyl)silyl]oxy-1,4-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 69773670
(1S,3S,4R,5R)-1,4-dihydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octan-7-one
CID 71010837
4-[Tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 85386253

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione?
The IUPAC name of (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) is (1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione.
What is the SMILES notation for (1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione?
The canonical SMILES for (1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione is CC(C)(C)[Si](C)(C)O[C@@H]1C(=O)[C@H](F)[C@]2(O)C[C@H]1OC2=O.
What is the InChIKey of (1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione?
The InChIKey is LTTXXLLCQJBGJW-ZRPKBAQZSA-N. The full InChI is InChI=1S/C13H21FO5Si/c1-12(2,3)20(4,5)19-9-7-6-13(17,11(16)18-7)10(14)8(9)15/h7,9-10,17H,6H2,1-5H3/t7-,9+,10+,13-/m1/s1.
What are the key properties of (1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione?
(1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione has a molecular weight of 304.39 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-hydroxy-6-oxabicyclo[3.2.1]octane-3,7-dione is sourced from PubChem (CID 10780839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).