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

C13H24O5Si — CID 11380687

IUPAC(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(O)(CO)C(=O)[C@@H]2O[C@H]12
InChIInChI=1S/C13H24O5Si/c1-12(2,3)19(4,5)18-8-6-13(16,7-14)11(15)10-9(8)17-10/h8-10,14,16H,6-7H2,1-5H3/t8-,9+,10+,13?/m0/s1
InChIKeyZPJKECNKQOPCQL-MITHSLQISA-N
MW288.42 g/mol
LogP0.84
Rot. Bonds3

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

(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 11380687) has the molecular formula C13H24O5Si and a molecular weight of 288.42 g/mol. Its IUPAC name is (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID11380687
Molecular FormulaC13H24O5Si
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(O)(CO)C(=O)[C@@H]2O[C@H]12
InChIInChI=1S/C13H24O5Si/c1-12(2,3)19(4,5)18-8-6-13(16,7-14)11(15)10-9(8)17-10/h8-10,14,16H,6-7H2,1-5H3/t8-,9+,10+,13?/m0/s1
InChIKeyZPJKECNKQOPCQL-MITHSLQISA-N
XLogP0.84
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,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
(3S,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-1-oxaspiro[2.5]octan-4-one
CID 16126374
2-[(1R,2R,6S)-5-oxo-2-triethylsilyloxy-7-oxabicyclo[4.1.0]heptan-2-yl]acetaldehyde
CID 146166842
(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 (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
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,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

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-one (CID 11380687) is (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-one is CC(C)(C)[Si](C)(C)O[C@H]1CC(O)(CO)C(=O)[C@@H]2O[C@H]12.
What is the InChIKey of (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is ZPJKECNKQOPCQL-MITHSLQISA-N. The full InChI is InChI=1S/C13H24O5Si/c1-12(2,3)19(4,5)18-8-6-13(16,7-14)11(15)10-9(8)17-10/h8-10,14,16H,6-7H2,1-5H3/t8-,9+,10+,13?/m0/s1.
What are the key properties of (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-one?
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 288.42 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 11380687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).