[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,3S)-1-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2-ethoxy-3-methylcyclopropane-1-carboxylate

C21H36O6Si — CID 10597804

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,3S)-1-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2-ethoxy-3-methylcyclopropane-1-carboxylate
SMILESC=C(O[Si](C)(C)C(C)(C)C)[C@]1(C(=O)O[C@H]2C(=O)OCC2(C)C)[C@H](C)[C@@H]1OCC
InChIInChI=1S/C21H36O6Si/c1-11-24-15-13(2)21(15,14(3)27-28(9,10)19(4,5)6)18(23)26-16-17(22)25-12-20(16,7)8/h13,15-16H,3,11-12H2,1-2,4-10H3/t13-,15+,16+,21-/m1/s1
InChIKeyDATHXUQQDAHSTF-CDSQMECRSA-N
MW412.60 g/mol
LogP4.06
Rot. Bonds7

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,3S)-1-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2-ethoxy-3-methylcyclopropane-1-carboxylate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,3S)-1-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2-ethoxy-3-methylcyclopropane-1-carboxylate (PubChem CID 10597804) has the molecular formula C21H36O6Si and a molecular weight of 412.60 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,3S)-1-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2-ethoxy-3-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,3S)-1-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2-ethoxy-3-methylcyclopropane-1-carboxylate
PubChem CID10597804
Molecular FormulaC21H36O6Si
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,3S)-1-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2-ethoxy-3-methylcyclopropane-1-carboxylate
SMILESC=C(O[Si](C)(C)C(C)(C)C)[C@]1(C(=O)O[C@H]2C(=O)OCC2(C)C)[C@H](C)[C@@H]1OCC
InChIInChI=1S/C21H36O6Si/c1-11-24-15-13(2)21(15,14(3)27-28(9,10)19(4,5)6)18(23)26-16-17(22)25-12-20(16,7)8/h13,15-16H,3,11-12H2,1-2,4-10H3/t13-,15+,16+,21-/m1/s1
InChIKeyDATHXUQQDAHSTF-CDSQMECRSA-N
XLogP4.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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,2S,3S)-1-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2-ethoxy-3-methylcyclopropane-1-carboxylate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,3S)-1-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2-ethoxy-3-methylcyclopropane-1-carboxylate (CID 10597804) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,3S)-1-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2-ethoxy-3-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,3S)-1-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2-ethoxy-3-methylcyclopropane-1-carboxylate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,3S)-1-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2-ethoxy-3-methylcyclopropane-1-carboxylate is C=C(O[Si](C)(C)C(C)(C)C)[C@]1(C(=O)O[C@H]2C(=O)OCC2(C)C)[C@H](C)[C@@H]1OCC.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,3S)-1-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2-ethoxy-3-methylcyclopropane-1-carboxylate?
The InChIKey is DATHXUQQDAHSTF-CDSQMECRSA-N. The full InChI is InChI=1S/C21H36O6Si/c1-11-24-15-13(2)21(15,14(3)27-28(9,10)19(4,5)6)18(23)26-16-17(22)25-12-20(16,7)8/h13,15-16H,3,11-12H2,1-2,4-10H3/t13-,15+,16+,21-/m1/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,3S)-1-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2-ethoxy-3-methylcyclopropane-1-carboxylate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (1S,2S,3S)-1-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2-ethoxy-3-methylcyclopropane-1-carboxylate has a molecular weight of 412.60 g/mol, XLogP of 4.06, 7 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,2S,3S)-1-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]-2-ethoxy-3-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 10597804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).