[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C20H19FO8 — CID 162670908

IUPAC[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](COC(=O)/C=C/c1ccc(F)cc1)OC(C)=O
InChIInChI=1S/C20H19FO8/c1-12(22)27-16-8-10-19(25)29-20(16)17(28-13(2)23)11-26-18(24)9-5-14-3-6-15(21)7-4-14/h3-10,16-17,20H,11H2,1-2H3/b9-5+/t16-,17-,20+/m1/s1
InChIKeyLLKMWQLWEUBJHT-KCABNCKZSA-N
MW406.36 g/mol
LogP1.73
Rot. Bonds7

About [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 162670908) has the molecular formula C20H19FO8 and a molecular weight of 406.36 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID162670908
Molecular FormulaC20H19FO8
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](COC(=O)/C=C/c1ccc(F)cc1)OC(C)=O
InChIInChI=1S/C20H19FO8/c1-12(22)27-16-8-10-19(25)29-20(16)17(28-13(2)23)11-26-18(24)9-5-14-3-6-15(21)7-4-14/h3-10,16-17,20H,11H2,1-2H3/b9-5+/t16-,17-,20+/m1/s1
InChIKeyLLKMWQLWEUBJHT-KCABNCKZSA-N
XLogP1.73
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-phenylprop-2-enoate
CID 127051780
[(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] acetate
CID 162676300
Cryptofolione
CID 5468868
(2R)-2-[(1E,4S,6R,7E)-4,6-dihydroxy-8-phenylocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 11716631
2H-Pyran-2-one, 6-[2-(acetyloxy)-4-phenyl-3-butenyl]-5,6-dihydro-
CID 5373608
[3-acetyloxy-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758838
[(2R,3S)-6-oxo-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-3-yl] acetate
CID 56673719
[(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 162666638
Triplinone E
CID 177642408
Triplinone A
CID 177645605
(2R)-2-[(E)-2-(4-fluorophenyl)ethenyl]-2,3-dihydropyran-6-one
CID 137648168
[(2S,3S)-2,4-dimethoxy-6-oxo-2-[(E)-2-phenylethenyl]-3H-pyran-3-yl] acetate
CID 6442571

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 162670908) is [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is CC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](COC(=O)/C=C/c1ccc(F)cc1)OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is LLKMWQLWEUBJHT-KCABNCKZSA-N. The full InChI is InChI=1S/C20H19FO8/c1-12(22)27-16-8-10-19(25)29-20(16)17(28-13(2)23)11-26-18(24)9-5-14-3-6-15(21)7-4-14/h3-10,16-17,20H,11H2,1-2H3/b9-5+/t16-,17-,20+/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 406.36 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 162670908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).