[(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate

C17H19F3O8S — CID 10939097

IUPAC[(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
SMILESCC1(C)OC[C@H]([C@H]2OC(=O)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]2OCc2ccccc2)O1
InChIInChI=1S/C17H19F3O8S/c1-16(2)25-9-11(27-16)12-13(24-8-10-6-4-3-5-7-10)14(15(21)26-12)28-29(22,23)17(18,19)20/h3-7,11-14H,8-9H2,1-2H3/t11-,12-,13+,14-/m1/s1
InChIKeyCXOXHNBTIQBSOF-YIYPIFLZSA-N
MW440.39 g/mol
LogP1.88
Rot. Bonds6

About [(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate

[(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate (PubChem CID 10939097) has the molecular formula C17H19F3O8S and a molecular weight of 440.39 g/mol. Its IUPAC name is [(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
PubChem CID10939097
Molecular FormulaC17H19F3O8S
Molecular Weight440.39 g/mol
Exact Mass440.08
IUPAC Name[(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
SMILESCC1(C)OC[C@H]([C@H]2OC(=O)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]2OCc2ccccc2)O1
InChIInChI=1S/C17H19F3O8S/c1-16(2)25-9-11(27-16)12-13(24-8-10-6-4-3-5-7-10)14(15(21)26-12)28-29(22,23)17(18,19)20/h3-7,11-14H,8-9H2,1-2H3/t11-,12-,13+,14-/m1/s1
InChIKeyCXOXHNBTIQBSOF-YIYPIFLZSA-N
XLogP1.88
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 100914933
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
(1S,2S,3S,4R,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3-triol
CID 102309359
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
(3aS,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole
CID 134366274
(2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl) trifluoromethanesulfonate
CID 72815896
(4aR,7R,8S,8aR)-2,2-dimethyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166514231
(3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one
CID 11508056
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
CID 11025236
[(3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate
CID 11122112
[(2R,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl] trifluoromethanesulfonate
CID 176697932
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
CID 11004172

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate (CID 10939097) is [(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate is CC1(C)OC[C@H]([C@H]2OC(=O)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]2OCc2ccccc2)O1.
What is the InChIKey of [(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is CXOXHNBTIQBSOF-YIYPIFLZSA-N. The full InChI is InChI=1S/C17H19F3O8S/c1-16(2)25-9-11(27-16)12-13(24-8-10-6-4-3-5-7-10)14(15(21)26-12)28-29(22,23)17(18,19)20/h3-7,11-14H,8-9H2,1-2H3/t11-,12-,13+,14-/m1/s1.
What are the key properties of [(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate?
[(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 440.39 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10939097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).