ethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate

C21H36O5Si — CID 46900163

IUPACethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@H]2O[Si](CC)(CC)CC
InChIInChI=1S/C21H36O5Si/c1-7-24-19(23)21-13-16(22)20(6,26-21)15-12-11-14(5)17(15)18(21)25-27(8-2,9-3)10-4/h14-15,17-18H,7-13H2,1-6H3/t14-,15-,17-,18-,20-,21-/m1/s1
InChIKeyRCJYOMZHNOMCJH-MACOENJXSA-N
MW396.60 g/mol
LogP4.10
Rot. Bonds7

About ethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate

ethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate (PubChem CID 46900163) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is ethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
PubChem CID46900163
Molecular FormulaC21H36O5Si
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Nameethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@H]2O[Si](CC)(CC)CC
InChIInChI=1S/C21H36O5Si/c1-7-24-19(23)21-13-16(22)20(6,26-21)15-12-11-14(5)17(15)18(21)25-27(8-2,9-3)10-4/h14-15,17-18H,7-13H2,1-6H3/t14-,15-,17-,18-,20-,21-/m1/s1
InChIKeyRCJYOMZHNOMCJH-MACOENJXSA-N
XLogP4.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate with MolForge

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Related Compounds

(1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5,7,16-tris(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 11387715
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,10R)-10-hydroxy-1,5-dimethyl-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
CID 139255191
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
diethyl (1S,5S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate
CID 11305264
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
(1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5-(2-trimethylsilylethoxymethoxy)-7,16-bis(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 16046405
diethyl (1R,5R,7S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-oxatricyclo[5.3.1.01,5]undecane-3,3-dicarboxylate
CID 101134005
methyl (4R,5R,6R)-6-heptyl-5-methyl-3-oxo-4,5-bis(triethylsilyloxy)-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate
CID 101451604
methyl (4R,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-heptyl-5-methyl-3-oxo-5-triethylsilyloxy-4,6-dihydro-3aH-furo[2,3-b]pyran-7a-carboxylate
CID 102387948
tert-butyl (1R,5R,7R)-2-oxo-5-propan-2-yl-7-trimethylsilyloxy-8-oxabicyclo[3.2.1]octane-1-carboxylate
CID 122389869
tert-butyl (1R,5R,7S)-2-oxo-5-propan-2-yl-7-trimethylsilyloxy-8-oxabicyclo[3.2.1]octane-1-carboxylate
CID 122389875

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate?
The IUPAC name of 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) is ethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate.
What is the SMILES notation for ethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate?
The canonical SMILES for ethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate is CCOC(=O)[C@]12CC(=O)[C@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@H]2O[Si](CC)(CC)CC.
What is the InChIKey of ethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate?
The InChIKey is RCJYOMZHNOMCJH-MACOENJXSA-N. The full InChI is InChI=1S/C21H36O5Si/c1-7-24-19(23)21-13-16(22)20(6,26-21)15-12-11-14(5)17(15)18(21)25-27(8-2,9-3)10-4/h14-15,17-18H,7-13H2,1-6H3/t14-,15-,17-,18-,20-,21-/m1/s1.
What are the key properties of ethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate?
ethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate has a molecular weight of 396.60 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,5R,6R,7R,8R)-1,5-dimethyl-10-oxo-7-triethylsilyloxy-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate is sourced from PubChem (CID 46900163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).