methyl (2R,3R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxooxane-3-carboxylate

C16H18O5 — CID 146652851

IUPACmethyl (2R,3R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxooxane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/c1ccc(OC)cc1
InChIInChI=1S/C16H18O5/c1-19-12-6-3-11(4-7-12)5-8-14-15(16(18)20-2)13(17)9-10-21-14/h3-8,14-15H,9-10H2,1-2H3/b8-5+/t14-,15+/m1/s1
InChIKeyGLEROAIHGKCLQX-ZRJDUIELSA-N
MW290.32 g/mol
LogP1.86
Rot. Bonds4

About methyl (2R,3R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxooxane-3-carboxylate

methyl (2R,3R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxooxane-3-carboxylate (PubChem CID 146652851) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl (2R,3R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxooxane-3-carboxylate
PubChem CID146652851
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Namemethyl (2R,3R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxooxane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/c1ccc(OC)cc1
InChIInChI=1S/C16H18O5/c1-19-12-6-3-11(4-7-12)5-8-14-15(16(18)20-2)13(17)9-10-21-14/h3-8,14-15H,9-10H2,1-2H3/b8-5+/t14-,15+/m1/s1
InChIKeyGLEROAIHGKCLQX-ZRJDUIELSA-N
XLogP1.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3R)-2-[(E)-2-(1H-indol-3-yl)ethenyl]-4-oxooxane-3-carboxylate
CID 146652782
(3S,4R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]oxolane-3,4-diol
CID 102309158
trimethyl (1R,2R,3R,4R,5S)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-6-oxocyclohexane-1,3,5-tricarboxylate
CID 101348793
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 915277
2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,4-dimethyl-1,3-oxathiane
CID 11021774
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
CID 59090938
CID 59090938
methyl (4S,5S)-2-(4-methoxyphenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11406425
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
[(2S)-4-methyl-5-oxo-2H-pyran-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 166440217
cis-dimethyl (2S,3R)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-methyl-2-(4-methylbenzoyl)cyclopropane-1,1-dicarboxylate
CID 7310614

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxooxane-3-carboxylate?
The IUPAC name of methyl (2R,3R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxooxane-3-carboxylate (CID 146652851) is methyl (2R,3R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxooxane-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxooxane-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxooxane-3-carboxylate is COC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/c1ccc(OC)cc1.
What is the InChIKey of methyl (2R,3R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxooxane-3-carboxylate?
The InChIKey is GLEROAIHGKCLQX-ZRJDUIELSA-N. The full InChI is InChI=1S/C16H18O5/c1-19-12-6-3-11(4-7-12)5-8-14-15(16(18)20-2)13(17)9-10-21-14/h3-8,14-15H,9-10H2,1-2H3/b8-5+/t14-,15+/m1/s1.
What are the key properties of methyl (2R,3R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxooxane-3-carboxylate?
methyl (2R,3R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxooxane-3-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxooxane-3-carboxylate is sourced from PubChem (CID 146652851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).