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

C20H30O6Si — CID 15256094

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
SMILESCC1(C)COC(=O)[C@@H]1OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C20H30O6Si/c1-19(2,3)27(6,7)26-14-10-12-8-9-13(24-12)15(14)17(21)25-16-18(22)23-11-20(16,4)5/h8-9,12-13,16H,10-11H2,1-7H3/t12-,13+,16-/m0/s1
InChIKeyWSPFFEKTMAQTHT-ZENOOKHLSA-N
MW394.54 g/mol
LogP3.48
Rot. Bonds4

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

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate (PubChem CID 15256094) has the molecular formula C20H30O6Si and a molecular weight of 394.54 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
PubChem CID15256094
Molecular FormulaC20H30O6Si
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
SMILESCC1(C)COC(=O)[C@@H]1OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C20H30O6Si/c1-19(2,3)27(6,7)26-14-10-12-8-9-13(24-12)15(14)17(21)25-16-18(22)23-11-20(16,4)5/h8-9,12-13,16H,10-11H2,1-7H3/t12-,13+,16-/m0/s1
InChIKeyWSPFFEKTMAQTHT-ZENOOKHLSA-N
XLogP3.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.48
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'}

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

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Related Compounds

(4E)-4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal
CID 10979895
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
CID 46919257
(4,4-dimethyl-2-oxooxolan-3-yl) (1R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
CID 135022373
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
CID 11133319
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
CID 15256101
2-O-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 6-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2,6-dicarboxylate
CID 15256104
(4E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal
CID 21581904
[(2S)-1-methoxy-1-oxopropan-2-yl] (1S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
CID 102062230
[(2S)-1-methoxy-1-oxopropan-2-yl] (1S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
CID 102062231
[(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
[(2S)-1-methoxy-1-oxopropan-2-yl] (1S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
CID 102062233
[(2S)-1-methoxy-1-oxopropan-2-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 102062234

Frequently Asked Questions

What is the IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate (CID 15256094) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-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,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate is CC1(C)COC(=O)[C@@H]1OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2C=C[C@H]1O2.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The InChIKey is WSPFFEKTMAQTHT-ZENOOKHLSA-N. The full InChI is InChI=1S/C20H30O6Si/c1-19(2,3)27(6,7)26-14-10-12-8-9-13(24-12)15(14)17(21)25-16-18(22)23-11-20(16,4)5/h8-9,12-13,16H,10-11H2,1-7H3/t12-,13+,16-/m0/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate has a molecular weight of 394.54 g/mol, XLogP of 3.48, 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,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate is sourced from PubChem (CID 15256094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).