methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3R,4R,5S,6R)-6-(methoxymethoxy)-3-(methoxymethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]acetate

C19H36O9Si — CID 10961098

IUPACmethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3R,4R,5S,6R)-6-(methoxymethoxy)-3-(methoxymethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]acetate
SMILESCOCOC[C@H]1O[C@H]2O[C@@H]1[C@H]([C@H](O[Si](C)(C)C(C)(C)C)C(=O)OC)[C@H]2OCOC
InChIInChI=1S/C19H36O9Si/c1-19(2,3)29(7,8)28-15(17(20)23-6)13-14-12(9-24-10-21-4)26-18(27-14)16(13)25-11-22-5/h12-16,18H,9-11H2,1-8H3/t12-,13-,14+,15+,16-,18+/m1/s1
InChIKeyTUJDVDMXVBZVSC-XDPVHMEUSA-N
MW436.57 g/mol
LogP1.90
Rot. Bonds11

About methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3R,4R,5S,6R)-6-(methoxymethoxy)-3-(methoxymethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]acetate

methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3R,4R,5S,6R)-6-(methoxymethoxy)-3-(methoxymethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]acetate (PubChem CID 10961098) has the molecular formula C19H36O9Si and a molecular weight of 436.57 g/mol. Its IUPAC name is methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3R,4R,5S,6R)-6-(methoxymethoxy)-3-(methoxymethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3R,4R,5S,6R)-6-(methoxymethoxy)-3-(methoxymethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]acetate
PubChem CID10961098
Molecular FormulaC19H36O9Si
Molecular Weight436.57 g/mol
Exact Mass436.21
IUPAC Namemethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3R,4R,5S,6R)-6-(methoxymethoxy)-3-(methoxymethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]acetate
SMILESCOCOC[C@H]1O[C@H]2O[C@@H]1[C@H]([C@H](O[Si](C)(C)C(C)(C)C)C(=O)OC)[C@H]2OCOC
InChIInChI=1S/C19H36O9Si/c1-19(2,3)29(7,8)28-15(17(20)23-6)13-14-12(9-24-10-21-4)26-18(27-14)16(13)25-11-22-5/h12-16,18H,9-11H2,1-8H3/t12-,13-,14+,15+,16-,18+/m1/s1
InChIKeyTUJDVDMXVBZVSC-XDPVHMEUSA-N
XLogP1.90
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3R,4R,5S,6R)-6-(methoxymethoxy)-3-(methoxymethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]acetate with MolForge

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Related Compounds

methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 134832224
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 134832225
[(2S,3R,6R)-6-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(tributylsilyloxymethyl)oxan-3-yl]methyl 2,2-dimethylpropanoate
CID 134884325
methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 135015988
methyl (2R)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 135015991
Isovaleryl-beta-d-glucuronide tetra-TMS
CID 612395
Diacetone-D-galacturonic acid, TBDMS derivative
CID 91697282
methyl 2-[(2R,3S,4R)-3,4,5-triacetyloxy-2-[2-[2-[2-tri(propan-2-yl)silyloxyethoxy]ethoxy]ethoxymethyl]oxolan-2-yl]acetate
CID 170548820
4-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10735209
ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3R,4S,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(methoxymethoxy)-3-methyloxan-2-yl]acetate
CID 10745576
(1S,3R,7S,10R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10787313
ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,3R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4,5-bis(methoxymethoxy)-3-methyloxan-2-yl]acetate
CID 10793095

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3R,4R,5S,6R)-6-(methoxymethoxy)-3-(methoxymethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]acetate?
The IUPAC name of methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3R,4R,5S,6R)-6-(methoxymethoxy)-3-(methoxymethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]acetate (CID 10961098) is methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3R,4R,5S,6R)-6-(methoxymethoxy)-3-(methoxymethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]acetate.
What is the SMILES notation for methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3R,4R,5S,6R)-6-(methoxymethoxy)-3-(methoxymethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]acetate?
The canonical SMILES for methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3R,4R,5S,6R)-6-(methoxymethoxy)-3-(methoxymethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]acetate is COCOC[C@H]1O[C@H]2O[C@@H]1[C@H]([C@H](O[Si](C)(C)C(C)(C)C)C(=O)OC)[C@H]2OCOC.
What is the InChIKey of methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3R,4R,5S,6R)-6-(methoxymethoxy)-3-(methoxymethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]acetate?
The InChIKey is TUJDVDMXVBZVSC-XDPVHMEUSA-N. The full InChI is InChI=1S/C19H36O9Si/c1-19(2,3)29(7,8)28-15(17(20)23-6)13-14-12(9-24-10-21-4)26-18(27-14)16(13)25-11-22-5/h12-16,18H,9-11H2,1-8H3/t12-,13-,14+,15+,16-,18+/m1/s1.
What are the key properties of methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3R,4R,5S,6R)-6-(methoxymethoxy)-3-(methoxymethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]acetate?
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3R,4R,5S,6R)-6-(methoxymethoxy)-3-(methoxymethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]acetate has a molecular weight of 436.57 g/mol, XLogP of 1.90, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,3R,4R,5S,6R)-6-(methoxymethoxy)-3-(methoxymethoxymethyl)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]acetate is sourced from PubChem (CID 10961098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).