methyl (2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(trifluoromethylsulfonyloxy)oxolane-2-carboxylate

C18H31F3O9SSi — CID 10815504

IUPACmethyl (2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(trifluoromethylsulfonyloxy)oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H31F3O9SSi/c1-16(2,3)32(7,8)30-13-12(29-31(23,24)18(19,20)21)11(27-14(13)15(22)25-6)10-9-26-17(4,5)28-10/h10-14H,9H2,1-8H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyUMUQPAHRKWENGR-RKQHYHRCSA-N
MW508.58 g/mol
LogP2.70
Rot. Bonds6

About methyl (2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(trifluoromethylsulfonyloxy)oxolane-2-carboxylate

methyl (2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(trifluoromethylsulfonyloxy)oxolane-2-carboxylate (PubChem CID 10815504) has the molecular formula C18H31F3O9SSi and a molecular weight of 508.58 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(trifluoromethylsulfonyloxy)oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(trifluoromethylsulfonyloxy)oxolane-2-carboxylate
PubChem CID10815504
Molecular FormulaC18H31F3O9SSi
Molecular Weight508.58 g/mol
Exact Mass508.14
IUPAC Namemethyl (2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(trifluoromethylsulfonyloxy)oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H31F3O9SSi/c1-16(2,3)32(7,8)30-13-12(29-31(23,24)18(19,20)21)11(27-14(13)15(22)25-6)10-9-26-17(4,5)28-10/h10-14H,9H2,1-8H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyUMUQPAHRKWENGR-RKQHYHRCSA-N
XLogP2.70
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl (2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(trifluoromethylsulfonyloxy)oxolane-2-carboxylate with MolForge

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Related Compounds

methyl (2R)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate
CID 14057500
methyl (2S)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethylsulfonyloxy)acetate
CID 59624029
[(1S)-1-[(3aS,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate
CID 87624677
methyl (4R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(trifluoromethylsulfonyloxy)methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10788344
[(1R)-1-[(4S,5S)-5-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate
CID 10973776
[(1R)-1-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooxolan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate
CID 11017736
[(3aR,4R,7S,7aR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
CID 11113349
[(1S)-1-[(3aS,6S,6aS)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate
CID 57408327
[(1R)-1-[(4S,5R)-5-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate
CID 102330682
[(1R)-1-[(4S,5R)-5-[(2R,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate
CID 102330683
[(1R)-1-[(3aS,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] methanesulfonate
CID 57782395
[2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl] methanesulfonate
CID 76603974

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(trifluoromethylsulfonyloxy)oxolane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(trifluoromethylsulfonyloxy)oxolane-2-carboxylate (CID 10815504) is methyl (2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(trifluoromethylsulfonyloxy)oxolane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(trifluoromethylsulfonyloxy)oxolane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(trifluoromethylsulfonyloxy)oxolane-2-carboxylate is COC(=O)[C@@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(trifluoromethylsulfonyloxy)oxolane-2-carboxylate?
The InChIKey is UMUQPAHRKWENGR-RKQHYHRCSA-N. The full InChI is InChI=1S/C18H31F3O9SSi/c1-16(2,3)32(7,8)30-13-12(29-31(23,24)18(19,20)21)11(27-14(13)15(22)25-6)10-9-26-17(4,5)28-10/h10-14H,9H2,1-8H3/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of methyl (2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(trifluoromethylsulfonyloxy)oxolane-2-carboxylate?
methyl (2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(trifluoromethylsulfonyloxy)oxolane-2-carboxylate has a molecular weight of 508.58 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(trifluoromethylsulfonyloxy)oxolane-2-carboxylate is sourced from PubChem (CID 10815504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).