[(2S)-1-methoxy-1-oxopropan-2-yl] (1S,5S)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate

C20H30O7Si — CID 102063065

IUPAC[(2S)-1-methoxy-1-oxopropan-2-yl] (1S,5S)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
SMILESCOC(=O)[C@H](C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@@]2(C(C)=O)C=C[C@@H]1O2
InChIInChI=1S/C20H30O7Si/c1-12(17(22)24-6)25-18(23)16-14-9-10-20(26-14,13(2)21)11-15(16)27-28(7,8)19(3,4)5/h9-10,12,14H,11H2,1-8H3/t12-,14-,20+/m0/s1
InChIKeyOVURSNHKFNHOCG-TVSHIAKJSA-N
MW410.54 g/mol
LogP3.05
Rot. Bonds6

About [(2S)-1-methoxy-1-oxopropan-2-yl] (1S,5S)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate

[(2S)-1-methoxy-1-oxopropan-2-yl] (1S,5S)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate (PubChem CID 102063065) has the molecular formula C20H30O7Si and a molecular weight of 410.54 g/mol. Its IUPAC name is [(2S)-1-methoxy-1-oxopropan-2-yl] (1S,5S)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-methoxy-1-oxopropan-2-yl] (1S,5S)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
PubChem CID102063065
Molecular FormulaC20H30O7Si
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name[(2S)-1-methoxy-1-oxopropan-2-yl] (1S,5S)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
SMILESCOC(=O)[C@H](C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@@]2(C(C)=O)C=C[C@@H]1O2
InChIInChI=1S/C20H30O7Si/c1-12(17(22)24-6)25-18(23)16-14-9-10-20(26-14,13(2)21)11-15(16)27-28(7,8)19(3,4)5/h9-10,12,14H,11H2,1-8H3/t12-,14-,20+/m0/s1
InChIKeyOVURSNHKFNHOCG-TVSHIAKJSA-N
XLogP3.05
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(2S)-1-methoxy-1-oxopropan-2-yl] (1S,5S)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] (1S,5S)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate (CID 102063065) is [(2S)-1-methoxy-1-oxopropan-2-yl] (1S,5S)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate.
What is the SMILES notation for [(2S)-1-methoxy-1-oxopropan-2-yl] (1S,5S)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The canonical SMILES for [(2S)-1-methoxy-1-oxopropan-2-yl] (1S,5S)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate is COC(=O)[C@H](C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@@]2(C(C)=O)C=C[C@@H]1O2.
What is the InChIKey of [(2S)-1-methoxy-1-oxopropan-2-yl] (1S,5S)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
The InChIKey is OVURSNHKFNHOCG-TVSHIAKJSA-N. The full InChI is InChI=1S/C20H30O7Si/c1-12(17(22)24-6)25-18(23)16-14-9-10-20(26-14,13(2)21)11-15(16)27-28(7,8)19(3,4)5/h9-10,12,14H,11H2,1-8H3/t12-,14-,20+/m0/s1.
What are the key properties of [(2S)-1-methoxy-1-oxopropan-2-yl] (1S,5S)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate?
[(2S)-1-methoxy-1-oxopropan-2-yl] (1S,5S)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate has a molecular weight of 410.54 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methoxy-1-oxopropan-2-yl] (1S,5S)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate is sourced from PubChem (CID 102063065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).