[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-[(E)-3-phenylprop-2-enoyl]oxythiolan-2-yl]methyl (E)-3-phenylprop-2-enoate

C25H23FO6S — CID 155408219

IUPAC[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-[(E)-3-phenylprop-2-enoyl]oxythiolan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESCC(=O)OC1S[C@H](COC(=O)/C=C/c2ccccc2)[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]1F
InChIInChI=1S/C25H23FO6S/c1-17(27)31-25-23(26)24(32-22(29)15-13-19-10-6-3-7-11-19)20(33-25)16-30-21(28)14-12-18-8-4-2-5-9-18/h2-15,20,23-25H,16H2,1H3/b14-12+,15-13+/t20-,23+,24-,25?/m1/s1
InChIKeySKAFWXQVEMQVSJ-GEJAJFDSSA-N
MW470.52 g/mol
LogP4.21
Rot. Bonds8

About [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-[(E)-3-phenylprop-2-enoyl]oxythiolan-2-yl]methyl (E)-3-phenylprop-2-enoate

[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-[(E)-3-phenylprop-2-enoyl]oxythiolan-2-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 155408219) has the molecular formula C25H23FO6S and a molecular weight of 470.52 g/mol. Its IUPAC name is [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-[(E)-3-phenylprop-2-enoyl]oxythiolan-2-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-[(E)-3-phenylprop-2-enoyl]oxythiolan-2-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID155408219
Molecular FormulaC25H23FO6S
Molecular Weight470.52 g/mol
Exact Mass470.12
IUPAC Name[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-[(E)-3-phenylprop-2-enoyl]oxythiolan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESCC(=O)OC1S[C@H](COC(=O)/C=C/c2ccccc2)[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]1F
InChIInChI=1S/C25H23FO6S/c1-17(27)31-25-23(26)24(32-22(29)15-13-19-10-6-3-7-11-19)20(33-25)16-30-21(28)14-12-18-8-4-2-5-9-18/h2-15,20,23-25H,16H2,1H3/b14-12+,15-13+/t20-,23+,24-,25?/m1/s1
InChIKeySKAFWXQVEMQVSJ-GEJAJFDSSA-N
XLogP4.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 144573211
[(2R,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
CID 155417516
[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 171035865
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 122219992
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 14679158
[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate;[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate
CID 159021875
[(1S,3R)-2,2-dichloro-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]cyclopropyl]methyl (E)-3-phenylprop-2-enoate
CID 7897041
9H-fluoren-9-ylmethyl 3-phenylprop-2-enoate
CID 91551203
[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 124762797
acetyl 3-phenylprop-2-enoate
CID 57206996

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-[(E)-3-phenylprop-2-enoyl]oxythiolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-[(E)-3-phenylprop-2-enoyl]oxythiolan-2-yl]methyl (E)-3-phenylprop-2-enoate (CID 155408219) is [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-[(E)-3-phenylprop-2-enoyl]oxythiolan-2-yl]methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-[(E)-3-phenylprop-2-enoyl]oxythiolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-[(E)-3-phenylprop-2-enoyl]oxythiolan-2-yl]methyl (E)-3-phenylprop-2-enoate is CC(=O)OC1S[C@H](COC(=O)/C=C/c2ccccc2)[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]1F.
What is the InChIKey of [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-[(E)-3-phenylprop-2-enoyl]oxythiolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The InChIKey is SKAFWXQVEMQVSJ-GEJAJFDSSA-N. The full InChI is InChI=1S/C25H23FO6S/c1-17(27)31-25-23(26)24(32-22(29)15-13-19-10-6-3-7-11-19)20(33-25)16-30-21(28)14-12-18-8-4-2-5-9-18/h2-15,20,23-25H,16H2,1H3/b14-12+,15-13+/t20-,23+,24-,25?/m1/s1.
What are the key properties of [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-[(E)-3-phenylprop-2-enoyl]oxythiolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-[(E)-3-phenylprop-2-enoyl]oxythiolan-2-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 470.52 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-5-acetyloxy-4-fluoro-3-[(E)-3-phenylprop-2-enoyl]oxythiolan-2-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 155408219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).