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

C27H52O5Si2 — CID 139255193

IUPACethyl (1R,2R,5R,6R,7R,8R,10R)-1,5-dimethyl-7,10-bis(triethylsilyloxy)-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
SMILESCCOC(=O)[C@]12C[C@@H](O[Si](CC)(CC)CC)[C@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@H]2O[Si](CC)(CC)CC
InChIInChI=1S/C27H52O5Si2/c1-10-29-25(28)27-19-22(30-33(11-2,12-3)13-4)26(9,32-27)21-18-17-20(8)23(21)24(27)31-34(14-5,15-6)16-7/h20-24H,10-19H2,1-9H3/t20-,21-,22-,23-,24-,26-,27-/m1/s1
InChIKeyKORFIERTGKQSLM-CJDAWWQKSA-N
MW512.88 g/mol
LogP6.92
Rot. Bonds12

About 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

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 (PubChem CID 139255193) has the molecular formula C27H52O5Si2 and a molecular weight of 512.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (1R,2R,5R,6R,7R,8R,10R)-1,5-dimethyl-7,10-bis(triethylsilyloxy)-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
PubChem CID139255193
Molecular FormulaC27H52O5Si2
Molecular Weight512.88 g/mol
Exact Mass512.34
IUPAC Nameethyl (1R,2R,5R,6R,7R,8R,10R)-1,5-dimethyl-7,10-bis(triethylsilyloxy)-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate
SMILESCCOC(=O)[C@]12C[C@@H](O[Si](CC)(CC)CC)[C@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@H]2O[Si](CC)(CC)CC
InChIInChI=1S/C27H52O5Si2/c1-10-29-25(28)27-19-22(30-33(11-2,12-3)13-4)26(9,32-27)21-18-17-20(8)23(21)24(27)31-34(14-5,15-6)16-7/h20-24H,10-19H2,1-9H3/t20-,21-,22-,23-,24-,26-,27-/m1/s1
InChIKeyKORFIERTGKQSLM-CJDAWWQKSA-N
XLogP6.92
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.88
LogP ≤ 56.92
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,10R)-1,5-dimethyl-7,10-bis(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 (1S,2S,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 17759245
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
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
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
ethyl (1R,5R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate
CID 71519785
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
ethyl (1R,5S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-6,12-dioxatricyclo[6.4.0.01,5]dodecane-7-carboxylate
CID 102193931
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@]12C[C@@H](O[Si](CC)(CC)CC)[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,10R)-1,5-dimethyl-7,10-bis(triethylsilyloxy)-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate?
The InChIKey is KORFIERTGKQSLM-CJDAWWQKSA-N. The full InChI is InChI=1S/C27H52O5Si2/c1-10-29-25(28)27-19-22(30-33(11-2,12-3)13-4)26(9,32-27)21-18-17-20(8)23(21)24(27)31-34(14-5,15-6)16-7/h20-24H,10-19H2,1-9H3/t20-,21-,22-,23-,24-,26-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 512.88 g/mol, XLogP of 6.92, 12 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,10R)-1,5-dimethyl-7,10-bis(triethylsilyloxy)-11-oxatricyclo[6.2.1.02,6]undecane-8-carboxylate is sourced from PubChem (CID 139255193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).