dimethyl (1R,4R,5S,6R,7R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate

C23H36O11Si — CID 11734025

IUPACdimethyl (1R,4R,5S,6R,7R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate
SMILESCOC(=O)C(C(=O)OC)[C@H]1CC(=O)[C@@]2(CO[Si](C)(C)C(C)(C)C)O[C@@H]1[C@H](C(=O)OC)[C@H]2C(=O)OC
InChIInChI=1S/C23H36O11Si/c1-22(2,3)35(8,9)33-11-23-13(24)10-12(14(18(25)29-4)19(26)30-5)17(34-23)15(20(27)31-6)16(23)21(28)32-7/h12,14-17H,10-11H2,1-9H3/t12-,15-,16+,17+,23-/m1/s1
InChIKeyXDFIWDHXSUOLOE-GSFGNOKXSA-N
MW516.62 g/mol
LogP1.28
Rot. Bonds8

About dimethyl (1R,4R,5S,6R,7R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate

dimethyl (1R,4R,5S,6R,7R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate (PubChem CID 11734025) has the molecular formula C23H36O11Si and a molecular weight of 516.62 g/mol. Its IUPAC name is dimethyl (1R,4R,5S,6R,7R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4R,5S,6R,7R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate
PubChem CID11734025
Molecular FormulaC23H36O11Si
Molecular Weight516.62 g/mol
Exact Mass516.20
IUPAC Namedimethyl (1R,4R,5S,6R,7R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate
SMILESCOC(=O)C(C(=O)OC)[C@H]1CC(=O)[C@@]2(CO[Si](C)(C)C(C)(C)C)O[C@@H]1[C@H](C(=O)OC)[C@H]2C(=O)OC
InChIInChI=1S/C23H36O11Si/c1-22(2,3)35(8,9)33-11-23-13(24)10-12(14(18(25)29-4)19(26)30-5)17(34-23)15(20(27)31-6)16(23)21(28)32-7/h12,14-17H,10-11H2,1-9H3/t12-,15-,16+,17+,23-/m1/s1
InChIKeyXDFIWDHXSUOLOE-GSFGNOKXSA-N
XLogP1.28
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dimethyl (1R,4R,5S,6R,7R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate
CID 23631142
ethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 46900163
methyl (2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-oxooxolane-2-carboxylate
CID 135020846
ethyl (1R,2R,5R,6R,7R,8R,10R)-1,5-dimethyl-7,10-bis(triethylsilyloxy)-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 139255193
Trimethyl 2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
CID 155931201
trimethyl (1S,2R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-(2-hydroxyethyl)-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
CID 168305638
2-[1-[4-[2-Methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,5-dioxooxolan-3-yl]propan-2-yloxy]ethyl 2,2,6,6-tetramethyl-1,2,6-oxadisilinane-4-carboxylate
CID 20822614
[4-[Tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)oxan-3-yl] acetate
CID 59917219
[4-Acetyl-2-[[ethyl-di(propan-2-yl)silyl]oxymethyl]-6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)oxan-3-yl] acetate
CID 59917220
7-O-tert-butyl 1-O-ethyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 10531212
1-O-ethyl 7-O-methyl (1R,3R,4R,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 10626107
dimethyl (1R,4R,5S,6R,7R)-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1-(hydroxymethyl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 11069448

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4R,5S,6R,7R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate?
The IUPAC name of dimethyl (1R,4R,5S,6R,7R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate (CID 11734025) is dimethyl (1R,4R,5S,6R,7R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4R,5S,6R,7R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate?
The canonical SMILES for dimethyl (1R,4R,5S,6R,7R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate is COC(=O)C(C(=O)OC)[C@H]1CC(=O)[C@@]2(CO[Si](C)(C)C(C)(C)C)O[C@@H]1[C@H](C(=O)OC)[C@H]2C(=O)OC.
What is the InChIKey of dimethyl (1R,4R,5S,6R,7R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate?
The InChIKey is XDFIWDHXSUOLOE-GSFGNOKXSA-N. The full InChI is InChI=1S/C23H36O11Si/c1-22(2,3)35(8,9)33-11-23-13(24)10-12(14(18(25)29-4)19(26)30-5)17(34-23)15(20(27)31-6)16(23)21(28)32-7/h12,14-17H,10-11H2,1-9H3/t12-,15-,16+,17+,23-/m1/s1.
What are the key properties of dimethyl (1R,4R,5S,6R,7R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate?
dimethyl (1R,4R,5S,6R,7R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate has a molecular weight of 516.62 g/mol, XLogP of 1.28, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4R,5S,6R,7R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-2-oxo-8-oxabicyclo[3.2.1]octane-6,7-dicarboxylate is sourced from PubChem (CID 11734025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).