(1S,2R,3R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-4-en-3-ol

C13H24O4Si — CID 146169204

IUPAC(1S,2R,3R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-4-en-3-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]2C=C[C@@]1(O)CO
InChIInChI=1S/C13H24O4Si/c1-12(2,3)18(4,5)17-11-10-9(16-10)6-7-13(11,15)8-14/h6-7,9-11,14-15H,8H2,1-5H3/t9-,10-,11+,13+/m0/s1
InChIKeyQWXZCVYBPQICDL-MEWQQHAOSA-N
MW272.42 g/mol
LogP1.44
Rot. Bonds3

About (1S,2R,3R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-4-en-3-ol

(1S,2R,3R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-4-en-3-ol (PubChem CID 146169204) has the molecular formula C13H24O4Si and a molecular weight of 272.42 g/mol. Its IUPAC name is (1S,2R,3R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-4-en-3-ol.

Molecular Properties

Compound Name(1S,2R,3R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-4-en-3-ol
PubChem CID146169204
Molecular FormulaC13H24O4Si
Molecular Weight272.42 g/mol
Exact Mass272.14
IUPAC Name(1S,2R,3R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-4-en-3-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]2C=C[C@@]1(O)CO
InChIInChI=1S/C13H24O4Si/c1-12(2,3)18(4,5)17-11-10-9(16-10)6-7-13(11,15)8-14/h6-7,9-11,14-15H,8H2,1-5H3/t9-,10-,11+,13+/m0/s1
InChIKeyQWXZCVYBPQICDL-MEWQQHAOSA-N
XLogP1.44
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-4-en-3-ol?
The IUPAC name of (1S,2R,3R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-4-en-3-ol (CID 146169204) is (1S,2R,3R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-4-en-3-ol.
What is the SMILES notation for (1S,2R,3R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-4-en-3-ol?
The canonical SMILES for (1S,2R,3R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-4-en-3-ol is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]2C=C[C@@]1(O)CO.
What is the InChIKey of (1S,2R,3R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-4-en-3-ol?
The InChIKey is QWXZCVYBPQICDL-MEWQQHAOSA-N. The full InChI is InChI=1S/C13H24O4Si/c1-12(2,3)18(4,5)17-11-10-9(16-10)6-7-13(11,15)8-14/h6-7,9-11,14-15H,8H2,1-5H3/t9-,10-,11+,13+/m0/s1.
What are the key properties of (1S,2R,3R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-4-en-3-ol?
(1S,2R,3R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-4-en-3-ol has a molecular weight of 272.42 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-4-en-3-ol is sourced from PubChem (CID 146169204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).