methyl (2R,3R)-3-methyl-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate

C16H18O4 — CID 138980226

IUPACmethyl (2R,3R)-3-methyl-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate
SMILESCOC(=O)[C@@]1(C)C(=O)CCO[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C16H18O4/c1-16(15(18)19-2)13(17)10-11-20-14(16)9-8-12-6-4-3-5-7-12/h3-9,14H,10-11H2,1-2H3/b9-8+/t14-,16+/m1/s1
InChIKeyYGUXASMNLUETMT-RIEFBQKVSA-N
MW274.32 g/mol
LogP2.24
Rot. Bonds3

About methyl (2R,3R)-3-methyl-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate

methyl (2R,3R)-3-methyl-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate (PubChem CID 138980226) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl (2R,3R)-3-methyl-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-methyl-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate
PubChem CID138980226
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Namemethyl (2R,3R)-3-methyl-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate
SMILESCOC(=O)[C@@]1(C)C(=O)CCO[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C16H18O4/c1-16(15(18)19-2)13(17)10-11-20-14(16)9-8-12-6-4-3-5-7-12/h3-9,14H,10-11H2,1-2H3/b9-8+/t14-,16+/m1/s1
InChIKeyYGUXASMNLUETMT-RIEFBQKVSA-N
XLogP2.24
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 ≤ 52.24
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)-3-methyl-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate?
The IUPAC name of methyl (2R,3R)-3-methyl-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate (CID 138980226) is methyl (2R,3R)-3-methyl-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-methyl-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-methyl-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate is COC(=O)[C@@]1(C)C(=O)CCO[C@@H]1/C=C/c1ccccc1.
What is the InChIKey of methyl (2R,3R)-3-methyl-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate?
The InChIKey is YGUXASMNLUETMT-RIEFBQKVSA-N. The full InChI is InChI=1S/C16H18O4/c1-16(15(18)19-2)13(17)10-11-20-14(16)9-8-12-6-4-3-5-7-12/h3-9,14H,10-11H2,1-2H3/b9-8+/t14-,16+/m1/s1.
What are the key properties of methyl (2R,3R)-3-methyl-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate?
methyl (2R,3R)-3-methyl-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-methyl-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate is sourced from PubChem (CID 138980226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).