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

C24H23FO5 — CID 144573211

IUPAC[(3R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESCC1OC(COC(=O)/C=C/c2ccccc2)[C@@H](OC(=O)/C=C/c2ccccc2)C1F
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-STUVWOJASA-N
MW410.44 g/mol
LogP3.99
Rot. Bonds7

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

[(3R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 144573211) has the molecular formula C24H23FO5 and a molecular weight of 410.44 g/mol. Its IUPAC name is [(3R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(3R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID144573211
Molecular FormulaC24H23FO5
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Name[(3R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
SMILESCC1OC(COC(=O)/C=C/c2ccccc2)[C@@H](OC(=O)/C=C/c2ccccc2)C1F
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-STUVWOJASA-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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Related Compounds

[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 122219992
[(2R,3S,4S)-5-acetyloxy-4-fluoro-3-[(E)-3-phenylprop-2-enoyl]oxythiolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 155408219
(2,3,5-trihydroxy-6-methyloxan-4-yl) 3-phenylprop-2-enoate
CID 162871420
[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 124762797
[(2S,4S)-4,5-dimethyloxolan-2-yl]methyl (E)-3-phenylprop-2-enoate;(E)-3-phenylprop-2-enoic acid;hydrofluoride
CID 142301003
[(2R,3R,5R)-4,4-difluoro-5-methylsulfonyloxy-3-(3-phenylprop-2-enoyloxy)oxolan-2-yl]methyl 3-phenylprop-2-enoate
CID 178184535
[(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
[(2R,3S,4R,5S)-3,4-diacetyloxy-5-[(E)-2-phenylethenyl]oxolan-2-yl]methyl acetate
CID 101378195
[(2R,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxy)oxan-2-yl]methoxy]oxan-4-yl] 3-phenylprop-2-enoate
CID 162823300
[(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171125059
ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene
CID 174846165
[(2R,3R,4R)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-methyloxolan-2-yl]methyl 4-chlorobenzoate
CID 146406661

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of [(3R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate (CID 144573211) is [(3R)-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 [(3R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(3R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate is CC1OC(COC(=O)/C=C/c2ccccc2)[C@@H](OC(=O)/C=C/c2ccccc2)C1F.
What is the InChIKey of [(3R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
The InChIKey is NTYPHDTZPNOWHJ-STUVWOJASA-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 [(3R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate?
[(3R)-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 [(3R)-4-fluoro-5-methyl-3-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 144573211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).