methyl 2-[(1S,3R,4R,5S,7R,8S,9S,11R)-5-formyl-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate

C26H48O8Si2 — CID 11410183

IUPACmethyl 2-[(1S,3R,4R,5S,7R,8S,9S,11R)-5-formyl-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H]2O[C@H](C=O)[C@H](O[Si](CC)(CC)CC)[C@@H]2O[C@H]2CC[C@H](CC(=O)OC)O[C@H]12
InChIInChI=1S/C26H48O8Si2/c1-8-35(9-2,10-3)33-23-20(17-27)32-25-24(23)31-19-15-14-18(16-21(28)29-7)30-22(19)26(25)34-36(11-4,12-5)13-6/h17-20,22-26H,8-16H2,1-7H3/t18-,19+,20-,22+,23+,24+,25-,26+/m1/s1
InChIKeyDAMDNIPYZJJANP-ITKWXHAOSA-N
MW544.83 g/mol
LogP4.61
Rot. Bonds13

About methyl 2-[(1S,3R,4R,5S,7R,8S,9S,11R)-5-formyl-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate

methyl 2-[(1S,3R,4R,5S,7R,8S,9S,11R)-5-formyl-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate (PubChem CID 11410183) has the molecular formula C26H48O8Si2 and a molecular weight of 544.83 g/mol. Its IUPAC name is methyl 2-[(1S,3R,4R,5S,7R,8S,9S,11R)-5-formyl-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R,4R,5S,7R,8S,9S,11R)-5-formyl-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
PubChem CID11410183
Molecular FormulaC26H48O8Si2
Molecular Weight544.83 g/mol
Exact Mass544.29
IUPAC Namemethyl 2-[(1S,3R,4R,5S,7R,8S,9S,11R)-5-formyl-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H]2O[C@H](C=O)[C@H](O[Si](CC)(CC)CC)[C@@H]2O[C@H]2CC[C@H](CC(=O)OC)O[C@H]12
InChIInChI=1S/C26H48O8Si2/c1-8-35(9-2,10-3)33-23-20(17-27)32-25-24(23)31-19-15-14-18(16-21(28)29-7)30-22(19)26(25)34-36(11-4,12-5)13-6/h17-20,22-26H,8-16H2,1-7H3/t18-,19+,20-,22+,23+,24+,25-,26+/m1/s1
InChIKeyDAMDNIPYZJJANP-ITKWXHAOSA-N
XLogP4.61
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.83
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,3R,4R,5S,7R,8S,9S,11R)-5-formyl-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2S,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-formyloxan-2-yl]acetate
CID 11316799
methyl 2-[(2R,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 102328880
2-((2R,3S,3aR,4aS,7R,8aS,9aR)-3-((diisopropyl(methoxy)silyl)oxy)-2-((2,2-dimethyl-1,3-dioxolan-4-yl)methyl)-9-oxodecahydrofuro[3,2-b]pyrano[2,3-e]pyran-7-yl)ethyl pivalate
CID 131749831
methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1S)-2-oxo-1-triethylsilyloxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 141676353
methyl 2-[(1S,2S,7R,9S,12R)-7-[(1S)-2-oxo-1-triethylsilyloxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 141676388
methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 145375798
2-[(3R,4S,5R,7R,9S)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
CID 173579796
methyl 2-[(1S,2S,6R,7R,9S,12R)-7-(2-oxo-1-triethylsilyloxyethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 173803328
methyl 2-[(1S,7R,9S)-7-[(1S)-2-oxo-1-triethylsilyloxyethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 173805806
methyl 2-[(6S)-6-[3-[(1R,2S)-3-oxo-1-sulfanyloxy-2-triethylsilyloxypropyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxan-2-yl]acetate
CID 173805815
methyl 2-[(4aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 173812270
methyl 2-[(2R,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 173812292

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3R,4R,5S,7R,8S,9S,11R)-5-formyl-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The IUPAC name of methyl 2-[(1S,3R,4R,5S,7R,8S,9S,11R)-5-formyl-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate (CID 11410183) is methyl 2-[(1S,3R,4R,5S,7R,8S,9S,11R)-5-formyl-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3R,4R,5S,7R,8S,9S,11R)-5-formyl-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3R,4R,5S,7R,8S,9S,11R)-5-formyl-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate is CC[Si](CC)(CC)O[C@@H]1[C@@H]2O[C@H](C=O)[C@H](O[Si](CC)(CC)CC)[C@@H]2O[C@H]2CC[C@H](CC(=O)OC)O[C@H]12.
What is the InChIKey of methyl 2-[(1S,3R,4R,5S,7R,8S,9S,11R)-5-formyl-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The InChIKey is DAMDNIPYZJJANP-ITKWXHAOSA-N. The full InChI is InChI=1S/C26H48O8Si2/c1-8-35(9-2,10-3)33-23-20(17-27)32-25-24(23)31-19-15-14-18(16-21(28)29-7)30-22(19)26(25)34-36(11-4,12-5)13-6/h17-20,22-26H,8-16H2,1-7H3/t18-,19+,20-,22+,23+,24+,25-,26+/m1/s1.
What are the key properties of methyl 2-[(1S,3R,4R,5S,7R,8S,9S,11R)-5-formyl-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
methyl 2-[(1S,3R,4R,5S,7R,8S,9S,11R)-5-formyl-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate has a molecular weight of 544.83 g/mol, XLogP of 4.61, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R,4R,5S,7R,8S,9S,11R)-5-formyl-4,8-bis(triethylsilyloxy)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate is sourced from PubChem (CID 11410183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).