ethyl (E)-4-[(2R,4R,5R,6S)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-enoate

C26H30O5 — CID 11961393

IUPACethyl (E)-4-[(2R,4R,5R,6S)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C[C@H]1O[C@@H](c2ccc(OC)cc2)O[C@@H](/C=C/c2ccccc2)[C@@H]1C
InChIInChI=1S/C26H30O5/c1-4-29-25(27)12-8-11-23-19(2)24(18-13-20-9-6-5-7-10-20)31-26(30-23)21-14-16-22(28-3)17-15-21/h5-10,12-19,23-24,26H,4,11H2,1-3H3/b12-8+,18-13+/t19-,23-,24+,26-/m1/s1
InChIKeyFIPXIYWRLNCSHP-SPAMLZNASA-N
MW422.52 g/mol
LogP5.34
Rot. Bonds8

About ethyl (E)-4-[(2R,4R,5R,6S)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-enoate

ethyl (E)-4-[(2R,4R,5R,6S)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-enoate (PubChem CID 11961393) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is ethyl (E)-4-[(2R,4R,5R,6S)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2R,4R,5R,6S)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-enoate
PubChem CID11961393
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Nameethyl (E)-4-[(2R,4R,5R,6S)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C[C@H]1O[C@@H](c2ccc(OC)cc2)O[C@@H](/C=C/c2ccccc2)[C@@H]1C
InChIInChI=1S/C26H30O5/c1-4-29-25(27)12-8-11-23-19(2)24(18-13-20-9-6-5-7-10-20)31-26(30-23)21-14-16-22(28-3)17-15-21/h5-10,12-19,23-24,26H,4,11H2,1-3H3/b12-8+,18-13+/t19-,23-,24+,26-/m1/s1
InChIKeyFIPXIYWRLNCSHP-SPAMLZNASA-N
XLogP5.34
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-[(2R,4R,5R,6S)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

1-[(4R,5S,6R)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]butan-2-yl acetate
CID 10970485
(E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-en-1-ol
CID 101410967
ethyl (E)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
CID 72711234
ethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
CID 72711456
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene
CID 174846165
[(2S,3S)-3-[[(2R,4S,6R)-2-(4-methoxyphenyl)-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]methyl]oxiran-2-yl]methanol
CID 101410968
ethyl (3S,4S)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-phenylsulfanylazetidine-3-carboxylate
CID 11590704
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene
CID 118117364
4-hydroxy-5-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]cyclopent-4-ene-1,3-dione
CID 21480180

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2R,4R,5R,6S)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(2R,4R,5R,6S)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-enoate (CID 11961393) is ethyl (E)-4-[(2R,4R,5R,6S)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2R,4R,5R,6S)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2R,4R,5R,6S)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-enoate is CCOC(=O)/C=C/C[C@H]1O[C@@H](c2ccc(OC)cc2)O[C@@H](/C=C/c2ccccc2)[C@@H]1C.
What is the InChIKey of ethyl (E)-4-[(2R,4R,5R,6S)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-enoate?
The InChIKey is FIPXIYWRLNCSHP-SPAMLZNASA-N. The full InChI is InChI=1S/C26H30O5/c1-4-29-25(27)12-8-11-23-19(2)24(18-13-20-9-6-5-7-10-20)31-26(30-23)21-14-16-22(28-3)17-15-21/h5-10,12-19,23-24,26H,4,11H2,1-3H3/b12-8+,18-13+/t19-,23-,24+,26-/m1/s1.
What are the key properties of ethyl (E)-4-[(2R,4R,5R,6S)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-enoate?
ethyl (E)-4-[(2R,4R,5R,6S)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-enoate has a molecular weight of 422.52 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2R,4R,5R,6S)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-enoate is sourced from PubChem (CID 11961393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).