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

C24H23FO5 — CID 146406664

IUPAC[(2R,3R,4R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESCC1O[C@H](COC(=O)/C=C/c2ccccc2)[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]1F
InChIInChI=1S/C24H23FO5/c1-17-23(25)24(30-22(27)15-13-19-10-6-3-7-11-19)20(29-17)16-28-21(26)14-12-18-8-4-2-5-9-18/h2-15,17,20,23-24H,16H2,1H3/b14-12+,15-13+/t17?,20-,23-,24-/m1/s1
InChIKeyNTYPHDTZPNOWHJ-JQVWWWBQSA-N
MW410.44 g/mol
LogP3.99
Rot. Bonds7

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

[(2R,3R,4R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 146406664) has the molecular formula C24H23FO5 and a molecular weight of 410.44 g/mol. Its IUPAC name is [(2R,3R,4R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID146406664
Molecular FormulaC24H23FO5
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Name[(2R,3R,4R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESCC1O[C@H](COC(=O)/C=C/c2ccccc2)[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]1F
InChIInChI=1S/C24H23FO5/c1-17-23(25)24(30-22(27)15-13-19-10-6-3-7-11-19)20(29-17)16-28-21(26)14-12-18-8-4-2-5-9-18/h2-15,17,20,23-24H,16H2,1H3/b14-12+,15-13+/t17?,20-,23-,24-/m1/s1
InChIKeyNTYPHDTZPNOWHJ-JQVWWWBQSA-N
XLogP3.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(2R,3R,4R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2R,3R,4R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate (CID 146406664) is [(2R,3R,4R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2R,3R,4R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2R,3R,4R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate is CC1O[C@H](COC(=O)/C=C/c2ccccc2)[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]1F.
What is the InChIKey of [(2R,3R,4R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The InChIKey is NTYPHDTZPNOWHJ-JQVWWWBQSA-N. The full InChI is InChI=1S/C24H23FO5/c1-17-23(25)24(30-22(27)15-13-19-10-6-3-7-11-19)20(29-17)16-28-21(26)14-12-18-8-4-2-5-9-18/h2-15,17,20,23-24H,16H2,1H3/b14-12+,15-13+/t17?,20-,23-,24-/m1/s1.
What are the key properties of [(2R,3R,4R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
[(2R,3R,4R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 410.44 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 146406664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).