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

C21H32O6Si — CID 102062232

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-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@@H]1O2
InChIInChI=1S/C21H32O6Si/c1-12-13-9-10-14(25-13)15(16(12)27-28(7,8)20(2,3)4)18(22)26-17-19(23)24-11-21(17,5)6/h9-10,12-14,17H,11H2,1-8H3/t12-,13+,14+,17+/m1/s1
InChIKeyZYJXATQVMUMICU-FHIRATQRSA-N
MW408.57 g/mol
LogP3.73
Rot. Bonds4

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

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate (PubChem CID 102062232) has the molecular formula C21H32O6Si and a molecular weight of 408.57 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
PubChem CID102062232
Molecular FormulaC21H32O6Si
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-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@@H]1O2
InChIInChI=1S/C21H32O6Si/c1-12-13-9-10-14(25-13)15(16(12)27-28(7,8)20(2,3)4)18(22)26-17-19(23)24-11-21(17,5)6/h9-10,12-14,17H,11H2,1-8H3/t12-,13+,14+,17+/m1/s1
InChIKeyZYJXATQVMUMICU-FHIRATQRSA-N
XLogP3.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.73
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] (1S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate (CID 102062232) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-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] (1S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-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@@H]1O2.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The InChIKey is ZYJXATQVMUMICU-FHIRATQRSA-N. The full InChI is InChI=1S/C21H32O6Si/c1-12-13-9-10-14(25-13)15(16(12)27-28(7,8)20(2,3)4)18(22)26-17-19(23)24-11-21(17,5)6/h9-10,12-14,17H,11H2,1-8H3/t12-,13+,14+,17+/m1/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate has a molecular weight of 408.57 g/mol, XLogP of 3.73, 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] (1S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate is sourced from PubChem (CID 102062232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).