[(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

C18H28O6Si — CID 102062230

IUPAC[(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
SMILESCOC(=O)[C@H](C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C18H28O6Si/c1-11(16(19)21-5)22-17(20)15-13-9-8-12(23-13)10-14(15)24-25(6,7)18(2,3)4/h8-9,11-13H,10H2,1-7H3/t11-,12+,13-/m0/s1
InChIKeyBJJJRRHVMGRMIB-XQQFMLRXSA-N
MW368.50 g/mol
LogP3.09
Rot. Bonds5

About [(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

[(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 (PubChem CID 102062230) has the molecular formula C18H28O6Si and a molecular weight of 368.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102062230
Molecular FormulaC18H28O6Si
Molecular Weight368.50 g/mol
Exact Mass368.17
IUPAC Name[(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
SMILESCOC(=O)[C@H](C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C18H28O6Si/c1-11(16(19)21-5)22-17(20)15-13-9-8-12(23-13)10-14(15)24-25(6,7)18(2,3)4/h8-9,11-13H,10H2,1-7H3/t11-,12+,13-/m0/s1
InChIKeyBJJJRRHVMGRMIB-XQQFMLRXSA-N
XLogP3.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.09
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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Related Compounds

Diethyl 3,4-dimethoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1,3-dicarboxylate
CID 15093065
[(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134923963
methyl (1S,6R)-1-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-diene-1-carboxylate
CID 146170195
(6S)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]pyran-2,5-dione
CID 164667839
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
[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopent-2-en-1-yl] acetate
CID 10923623
[(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
[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopent-2-en-1-yl] acetate
CID 11119161
[(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
(6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyran-2,5-dione
CID 11139742
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2,3-dihydropyran-2-carbaldehyde
CID 11288341
methyl (1S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
CID 15256091

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC(=O)[C@H](C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@H]2C=C[C@@H]1O2.
What is the InChIKey of [(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?
The InChIKey is BJJJRRHVMGRMIB-XQQFMLRXSA-N. The full InChI is InChI=1S/C18H28O6Si/c1-11(16(19)21-5)22-17(20)15-13-9-8-12(23-13)10-14(15)24-25(6,7)18(2,3)4/h8-9,11-13H,10H2,1-7H3/t11-,12+,13-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 368.50 g/mol, XLogP of 3.09, 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-8-oxabicyclo[3.2.1]octa-2,6-diene-2-carboxylate is sourced from PubChem (CID 102062230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).