(1R,2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol

C12H22O3Si — CID 101334341

IUPAC(1R,2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C[C@H](O)[C@H]2O[C@H]21
InChIInChI=1S/C12H22O3Si/c1-12(2,3)16(4,5)15-9-7-6-8(13)10-11(9)14-10/h6-11,13H,1-5H3/t8-,9-,10+,11-/m0/s1
InChIKeyGKZSVFYMVJPPGZ-MMWGEVLESA-N
MW242.39 g/mol
LogP2.07
Rot. Bonds2

About (1R,2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol

(1R,2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol (PubChem CID 101334341) has the molecular formula C12H22O3Si and a molecular weight of 242.39 g/mol. Its IUPAC name is (1R,2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol.

Molecular Properties

Compound Name(1R,2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol
PubChem CID101334341
Molecular FormulaC12H22O3Si
Molecular Weight242.39 g/mol
Exact Mass242.13
IUPAC Name(1R,2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C[C@H](O)[C@H]2O[C@H]21
InChIInChI=1S/C12H22O3Si/c1-12(2,3)16(4,5)15-9-7-6-8(13)10-11(9)14-10/h6-11,13H,1-5H3/t8-,9-,10+,11-/m0/s1
InChIKeyGKZSVFYMVJPPGZ-MMWGEVLESA-N
XLogP2.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopent-3-en-1-yl]acetamide
CID 10826011
(1R,2S,3R,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-ol
CID 100948216
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
(1R,2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-ol
CID 101083262
[(3aR,7R,7aR)-2,2-ditert-butyl-7,7a-dihydro-3aH-[1,3,2]dioxasilolo[4,5-b]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 177461048
tert-butyl-[[4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4-dihydro-2H-pyran-2-yl]methoxy]-dimethylsilane
CID 59672533
tert-butyl-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydrofuran-2-yl]methoxy]-dimethylsilane
CID 11824133
(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-ol
CID 24865686
(1S,2S,5S,6S)-3-bromo-2,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-3-en-1-ol
CID 11060812
tert-butyl-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]oxy-dimethylsilane
CID 10728073
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-ol
CID 22859287
[(1'R,2'S,6'S)-4'-bromospiro[1,3-dioxane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-yl]oxy-tert-butyl-dimethylsilane
CID 11222641

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
The IUPAC name of (1R,2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol (CID 101334341) is (1R,2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol.
What is the SMILES notation for (1R,2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
The canonical SMILES for (1R,2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol is CC(C)(C)[Si](C)(C)O[C@H]1C=C[C@H](O)[C@H]2O[C@H]21.
What is the InChIKey of (1R,2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
The InChIKey is GKZSVFYMVJPPGZ-MMWGEVLESA-N. The full InChI is InChI=1S/C12H22O3Si/c1-12(2,3)16(4,5)15-9-7-6-8(13)10-11(9)14-10/h6-11,13H,1-5H3/t8-,9-,10+,11-/m0/s1.
What are the key properties of (1R,2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol?
(1R,2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol has a molecular weight of 242.39 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-ol is sourced from PubChem (CID 101334341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).