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

C24H23FO6 — CID 144573231

IUPAC[(3R,4S)-4-fluoro-5-methoxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESCOC1OC(COC(=O)/C=C/c2ccccc2)[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]1F
InChIInChI=1S/C24H23FO6/c1-28-24-22(25)23(31-21(27)15-13-18-10-6-3-7-11-18)19(30-24)16-29-20(26)14-12-17-8-4-2-5-9-17/h2-15,19,22-24H,16H2,1H3/b14-12+,15-13+/t19?,22-,23+,24?/m0/s1
InChIKeyLKXWQYMBCAJHHV-PYAQWFCQSA-N
MW426.44 g/mol
LogP3.58
Rot. Bonds8

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

[(3R,4S)-4-fluoro-5-methoxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 144573231) has the molecular formula C24H23FO6 and a molecular weight of 426.44 g/mol. Its IUPAC name is [(3R,4S)-4-fluoro-5-methoxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(3R,4S)-4-fluoro-5-methoxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID144573231
Molecular FormulaC24H23FO6
Molecular Weight426.44 g/mol
Exact Mass426.15
IUPAC Name[(3R,4S)-4-fluoro-5-methoxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESCOC1OC(COC(=O)/C=C/c2ccccc2)[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]1F
InChIInChI=1S/C24H23FO6/c1-28-24-22(25)23(31-21(27)15-13-18-10-6-3-7-11-18)19(30-24)16-29-20(26)14-12-17-8-4-2-5-9-17/h2-15,19,22-24H,16H2,1H3/b14-12+,15-13+/t19?,22-,23+,24?/m0/s1
InChIKeyLKXWQYMBCAJHHV-PYAQWFCQSA-N
XLogP3.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-fluoro-5-methoxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of [(3R,4S)-4-fluoro-5-methoxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate (CID 144573231) is [(3R,4S)-4-fluoro-5-methoxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(3R,4S)-4-fluoro-5-methoxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(3R,4S)-4-fluoro-5-methoxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate is COC1OC(COC(=O)/C=C/c2ccccc2)[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]1F.
What is the InChIKey of [(3R,4S)-4-fluoro-5-methoxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The InChIKey is LKXWQYMBCAJHHV-PYAQWFCQSA-N. The full InChI is InChI=1S/C24H23FO6/c1-28-24-22(25)23(31-21(27)15-13-18-10-6-3-7-11-18)19(30-24)16-29-20(26)14-12-17-8-4-2-5-9-17/h2-15,19,22-24H,16H2,1H3/b14-12+,15-13+/t19?,22-,23+,24?/m0/s1.
What are the key properties of [(3R,4S)-4-fluoro-5-methoxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
[(3R,4S)-4-fluoro-5-methoxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 426.44 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-fluoro-5-methoxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 144573231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).