[(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

C19H30O6Si — CID 102062233

IUPAC[(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
SMILESCOC(=O)[C@H](C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@@]2(C)C=C[C@@H]1O2
InChIInChI=1S/C19H30O6Si/c1-12(16(20)22-6)23-17(21)15-13-9-10-19(5,24-13)11-14(15)25-26(7,8)18(2,3)4/h9-10,12-13H,11H2,1-8H3/t12-,13-,19+/m0/s1
InChIKeyWQHOVBXXIKCANK-WTOJCKNJSA-N
MW382.53 g/mol
LogP3.48
Rot. Bonds5

About [(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

[(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 (PubChem CID 102062233) has the molecular formula C19H30O6Si and a molecular weight of 382.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102062233
Molecular FormulaC19H30O6Si
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name[(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
SMILESCOC(=O)[C@H](C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@@]2(C)C=C[C@@H]1O2
InChIInChI=1S/C19H30O6Si/c1-12(16(20)22-6)23-17(21)15-13-9-10-19(5,24-13)11-14(15)25-26(7,8)18(2,3)4/h9-10,12-13H,11H2,1-8H3/t12-,13-,19+/m0/s1
InChIKeyWQHOVBXXIKCANK-WTOJCKNJSA-N
XLogP3.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
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 [(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 with MolForge

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Related Compounds

Diethyl 3,4-dimethoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1,3-dicarboxylate
CID 15093065
methyl (2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-5-carboxylate
CID 135029959
methyl (1S,6R)-1-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-diene-1-carboxylate
CID 146170195
methyl (3S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexa-1,4-diene-1-carboxylate
CID 10316965
[(2S)-1-methoxy-1-oxopropan-2-yl] (1S,4S,5R)-5-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
CID 10993578
[(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
Diethyl 2-methyl-4-trimethylsilyloxy-2,5-dihydropyran-6,6-dicarboxylate
CID 12809658
methyl (1S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
CID 15256091
[(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
[(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
ethyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 72543847
ethyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 72543848

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC(=O)[C@H](C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@@]2(C)C=C[C@@H]1O2.
What is the InChIKey of [(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?
The InChIKey is WQHOVBXXIKCANK-WTOJCKNJSA-N. The full InChI is InChI=1S/C19H30O6Si/c1-12(16(20)22-6)23-17(21)15-13-9-10-19(5,24-13)11-14(15)25-26(7,8)18(2,3)4/h9-10,12-13H,11H2,1-8H3/t12-,13-,19+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 382.53 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102062233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).