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

C16H18O4 — CID 146652854

IUPACmethyl (2R,3R)-2-[(E)-2-(2-methylphenyl)ethenyl]-4-oxooxane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/c1ccccc1C
InChIInChI=1S/C16H18O4/c1-11-5-3-4-6-12(11)7-8-14-15(16(18)19-2)13(17)9-10-20-14/h3-8,14-15H,9-10H2,1-2H3/b8-7+/t14-,15+/m1/s1
InChIKeyGDJHRJWNCQABEK-PEGRTIRESA-N
MW274.32 g/mol
LogP2.16
Rot. Bonds3

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

methyl (2R,3R)-2-[(E)-2-(2-methylphenyl)ethenyl]-4-oxooxane-3-carboxylate (PubChem CID 146652854) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl (2R,3R)-2-[(E)-2-(2-methylphenyl)ethenyl]-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-[(E)-2-(2-methylphenyl)ethenyl]-4-oxooxane-3-carboxylate
PubChem CID146652854
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Namemethyl (2R,3R)-2-[(E)-2-(2-methylphenyl)ethenyl]-4-oxooxane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/c1ccccc1C
InChIInChI=1S/C16H18O4/c1-11-5-3-4-6-12(11)7-8-14-15(16(18)19-2)13(17)9-10-20-14/h3-8,14-15H,9-10H2,1-2H3/b8-7+/t14-,15+/m1/s1
InChIKeyGDJHRJWNCQABEK-PEGRTIRESA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[(E)-2-(2-methylphenyl)ethenyl]-4-oxooxane-3-carboxylate?
The IUPAC name of methyl (2R,3R)-2-[(E)-2-(2-methylphenyl)ethenyl]-4-oxooxane-3-carboxylate (CID 146652854) is methyl (2R,3R)-2-[(E)-2-(2-methylphenyl)ethenyl]-4-oxooxane-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-2-[(E)-2-(2-methylphenyl)ethenyl]-4-oxooxane-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-2-[(E)-2-(2-methylphenyl)ethenyl]-4-oxooxane-3-carboxylate is COC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/c1ccccc1C.
What is the InChIKey of methyl (2R,3R)-2-[(E)-2-(2-methylphenyl)ethenyl]-4-oxooxane-3-carboxylate?
The InChIKey is GDJHRJWNCQABEK-PEGRTIRESA-N. The full InChI is InChI=1S/C16H18O4/c1-11-5-3-4-6-12(11)7-8-14-15(16(18)19-2)13(17)9-10-20-14/h3-8,14-15H,9-10H2,1-2H3/b8-7+/t14-,15+/m1/s1.
What are the key properties of methyl (2R,3R)-2-[(E)-2-(2-methylphenyl)ethenyl]-4-oxooxane-3-carboxylate?
methyl (2R,3R)-2-[(E)-2-(2-methylphenyl)ethenyl]-4-oxooxane-3-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-[(E)-2-(2-methylphenyl)ethenyl]-4-oxooxane-3-carboxylate is sourced from PubChem (CID 146652854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).