[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate

C22H34O6Si — CID 102062235

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
SMILESC[C@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)O[C@H]2C(=O)OCC2(C)C)[C@H]2C=C[C@@]1(C)O2
InChIInChI=1S/C22H34O6Si/c1-13-16(28-29(8,9)20(2,3)4)15(14-10-11-22(13,7)27-14)18(23)26-17-19(24)25-12-21(17,5)6/h10-11,13-14,17H,12H2,1-9H3/t13-,14+,17-,22+/m0/s1
InChIKeyMRULHEPDSISHIU-TYGMBGIGSA-N
MW422.59 g/mol
LogP4.12
Rot. Bonds4

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate (PubChem CID 102062235) has the molecular formula C22H34O6Si and a molecular weight of 422.59 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
PubChem CID102062235
Molecular FormulaC22H34O6Si
Molecular Weight422.59 g/mol
Exact Mass422.21
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
SMILESC[C@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)O[C@H]2C(=O)OCC2(C)C)[C@H]2C=C[C@@]1(C)O2
InChIInChI=1S/C22H34O6Si/c1-13-16(28-29(8,9)20(2,3)4)15(14-10-11-22(13,7)27-14)18(23)26-17-19(24)25-12-21(17,5)6/h10-11,13-14,17H,12H2,1-9H3/t13-,14+,17-,22+/m0/s1
InChIKeyMRULHEPDSISHIU-TYGMBGIGSA-N
XLogP4.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate (CID 102062235) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate is C[C@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(=O)O[C@H]2C(=O)OCC2(C)C)[C@H]2C=C[C@@]1(C)O2.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The InChIKey is MRULHEPDSISHIU-TYGMBGIGSA-N. The full InChI is InChI=1S/C22H34O6Si/c1-13-16(28-29(8,9)20(2,3)4)15(14-10-11-22(13,7)27-14)18(23)26-17-19(24)25-12-21(17,5)6/h10-11,13-14,17H,12H2,1-9H3/t13-,14+,17-,22+/m0/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate has a molecular weight of 422.59 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate is sourced from PubChem (CID 102062235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).