[(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

C21H35F3O10SSi — CID 102330682

IUPAC[(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
SMILESCC1(C)O[C@@H]([C@H]2OC(=O)[C@@H]3OC(C)(C)O[C@H]23)[C@@H]([C@@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C21H35F3O10SSi/c1-18(2,3)36(8,9)28-10-11(34-35(26,27)21(22,23)24)12-14(31-19(4,5)30-12)13-15-16(17(25)29-13)33-20(6,7)32-15/h11-16H,10H2,1-9H3/t11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyYWSXXMHZIKSKPN-VUVWGQCBSA-N
MW564.65 g/mol
LogP3.21
Rot. Bonds7

About [(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

[(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 (PubChem CID 102330682) has the molecular formula C21H35F3O10SSi and a molecular weight of 564.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102330682
Molecular FormulaC21H35F3O10SSi
Molecular Weight564.65 g/mol
Exact Mass564.17
IUPAC Name[(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
SMILESCC1(C)O[C@@H]([C@H]2OC(=O)[C@@H]3OC(C)(C)O[C@H]23)[C@@H]([C@@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C21H35F3O10SSi/c1-18(2,3)36(8,9)28-10-11(34-35(26,27)21(22,23)24)12-14(31-19(4,5)30-12)13-15-16(17(25)29-13)33-20(6,7)32-15/h11-16H,10H2,1-9H3/t11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyYWSXXMHZIKSKPN-VUVWGQCBSA-N
XLogP3.21
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 [(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 with MolForge

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Related Compounds

[(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 (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
[(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
[(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-[(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
[1-[(6S,6aR)-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 140798760
(3aR,6R,6aR)-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10551862
(3aR,6R,6aR)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10994165
ethyl 5-[(4S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate
CID 101272556

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)O[C@@H]([C@H]2OC(=O)[C@@H]3OC(C)(C)O[C@H]23)[C@@H]([C@@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)C(F)(F)F)O1.
What is the InChIKey of [(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?
The InChIKey is YWSXXMHZIKSKPN-VUVWGQCBSA-N. The full InChI is InChI=1S/C21H35F3O10SSi/c1-18(2,3)36(8,9)28-10-11(34-35(26,27)21(22,23)24)12-14(31-19(4,5)30-12)13-15-16(17(25)29-13)33-20(6,7)32-15/h11-16H,10H2,1-9H3/t11-,12-,13-,14-,15-,16-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 564.65 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102330682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).