[(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate

C24H22F2O8S — CID 178184535

IUPAC[(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate
SMILESCS(=O)(=O)O[C@H]1O[C@H](COC(=O)C=Cc2ccccc2)[C@@H](OC(=O)C=Cc2ccccc2)C1(F)F
InChIInChI=1S/C24H22F2O8S/c1-35(29,30)34-23-24(25,26)22(33-21(28)15-13-18-10-6-3-7-11-18)19(32-23)16-31-20(27)14-12-17-8-4-2-5-9-17/h2-15,19,22-23H,16H2,1H3/t19-,22-,23-/m1/s1
InChIKeyNSHDCILJZDEEAO-UEVCKROQSA-N
MW508.50 g/mol
LogP3.20
Rot. Bonds9

About [(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate

[(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate (PubChem CID 178184535) has the molecular formula C24H22F2O8S and a molecular weight of 508.50 g/mol. Its IUPAC name is [(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate
PubChem CID178184535
Molecular FormulaC24H22F2O8S
Molecular Weight508.50 g/mol
Exact Mass508.10
IUPAC Name[(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate
SMILESCS(=O)(=O)O[C@H]1O[C@H](COC(=O)C=Cc2ccccc2)[C@@H](OC(=O)C=Cc2ccccc2)C1(F)F
InChIInChI=1S/C24H22F2O8S/c1-35(29,30)34-23-24(25,26)22(33-21(28)15-13-18-10-6-3-7-11-18)19(32-23)16-31-20(27)14-12-17-8-4-2-5-9-17/h2-15,19,22-23H,16H2,1H3/t19-,22-,23-/m1/s1
InChIKeyNSHDCILJZDEEAO-UEVCKROQSA-N
XLogP3.20
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R)-4,4-difluoro-5-methylsulfonyloxy-3-(4-phenylbenzoyl)oxyoxolan-2-yl]methyl 4-phenylbenzoate
CID 87481200
[(3R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 144573211
(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
CID 118930469
[(2R,5R)-4,4-difluoro-5-[2-oxo-4-[(2-trimethylsilylacetyl)amino]pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 69121741
[(2R,3R)-4,4-difluoro-2-[(4-methylphenyl)sulfonylcarbamoyloxymethyl]-5-oxooxolan-3-yl] (E)-3-phenylprop-2-enoate
CID 25179246
[(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(1-trimethylsilyloxyethylideneamino)pyrimidin-1-yl]-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 23635355
[(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate
CID 7897041
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 122219992
[(2R,3R)-3-benzoyloxy-4,4-difluoro-5-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxyoxolan-2-yl]methyl benzoate
CID 10897557
[(2S,4R)-4-fluoro-4-methyl-5-oxooxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 142300973
[(2S,3S,4R,5R)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate
CID 162930286

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate?
The IUPAC name of [(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate (CID 178184535) is [(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate.
What is the SMILES notation for [(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate?
The canonical SMILES for [(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate is CS(=O)(=O)O[C@H]1O[C@H](COC(=O)C=Cc2ccccc2)[C@@H](OC(=O)C=Cc2ccccc2)C1(F)F.
What is the InChIKey of [(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate?
The InChIKey is NSHDCILJZDEEAO-UEVCKROQSA-N. The full InChI is InChI=1S/C24H22F2O8S/c1-35(29,30)34-23-24(25,26)22(33-21(28)15-13-18-10-6-3-7-11-18)19(32-23)16-31-20(27)14-12-17-8-4-2-5-9-17/h2-15,19,22-23H,16H2,1H3/t19-,22-,23-/m1/s1.
What are the key properties of [(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate?
[(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate has a molecular weight of 508.50 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate is sourced from PubChem (CID 178184535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).