ethyl 2-[[(2R,6S)-6-(acetyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C20H21F3O6 — CID 123823191

IUPACethyl 2-[[(2R,6S)-6-(acetyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C(=Cc1cccc(C(F)(F)F)c1)O[C@@H]1CC=C[C@@H](COC(C)=O)O1
InChIInChI=1S/C20H21F3O6/c1-3-26-19(25)17(11-14-6-4-7-15(10-14)20(21,22)23)29-18-9-5-8-16(28-18)12-27-13(2)24/h4-8,10-11,16,18H,3,9,12H2,1-2H3/t16-,18+/m0/s1
InChIKeyBVRDQWAZERLYPW-FUHWJXTLSA-N
MW414.38 g/mol
LogP3.86
Rot. Bonds7

About ethyl 2-[[(2R,6S)-6-(acetyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

ethyl 2-[[(2R,6S)-6-(acetyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 123823191) has the molecular formula C20H21F3O6 and a molecular weight of 414.38 g/mol. Its IUPAC name is ethyl 2-[[(2R,6S)-6-(acetyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(2R,6S)-6-(acetyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID123823191
Molecular FormulaC20H21F3O6
Molecular Weight414.38 g/mol
Exact Mass414.13
IUPAC Nameethyl 2-[[(2R,6S)-6-(acetyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C(=Cc1cccc(C(F)(F)F)c1)O[C@@H]1CC=C[C@@H](COC(C)=O)O1
InChIInChI=1S/C20H21F3O6/c1-3-26-19(25)17(11-14-6-4-7-15(10-14)20(21,22)23)29-18-9-5-8-16(28-18)12-27-13(2)24/h4-8,10-11,16,18H,3,9,12H2,1-2H3/t16-,18+/m0/s1
InChIKeyBVRDQWAZERLYPW-FUHWJXTLSA-N
XLogP3.86
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R,6S)-6-(acetyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(2R,6S)-6-(acetyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 123823191) is ethyl 2-[[(2R,6S)-6-(acetyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(2R,6S)-6-(acetyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(2R,6S)-6-(acetyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CCOC(=O)C(=Cc1cccc(C(F)(F)F)c1)O[C@@H]1CC=C[C@@H](COC(C)=O)O1.
What is the InChIKey of ethyl 2-[[(2R,6S)-6-(acetyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is BVRDQWAZERLYPW-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H21F3O6/c1-3-26-19(25)17(11-14-6-4-7-15(10-14)20(21,22)23)29-18-9-5-8-16(28-18)12-27-13(2)24/h4-8,10-11,16,18H,3,9,12H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of ethyl 2-[[(2R,6S)-6-(acetyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
ethyl 2-[[(2R,6S)-6-(acetyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 414.38 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R,6S)-6-(acetyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 123823191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).