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

C15H16O4 — CID 138980076

IUPACmethyl (2R,3R)-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C15H16O4/c1-18-15(17)14-12(16)9-10-19-13(14)8-7-11-5-3-2-4-6-11/h2-8,13-14H,9-10H2,1H3/b8-7+/t13-,14+/m1/s1
InChIKeyDEDREZMWDTUTRX-NCRJZKAISA-N
MW260.29 g/mol
LogP1.85
Rot. Bonds3

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

methyl (2R,3R)-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate (PubChem CID 138980076) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl (2R,3R)-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate
PubChem CID138980076
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Namemethyl (2R,3R)-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C15H16O4/c1-18-15(17)14-12(16)9-10-19-13(14)8-7-11-5-3-2-4-6-11/h2-8,13-14H,9-10H2,1H3/b8-7+/t13-,14+/m1/s1
InChIKeyDEDREZMWDTUTRX-NCRJZKAISA-N
XLogP1.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.85
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)-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate?
The IUPAC name of methyl (2R,3R)-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate (CID 138980076) is methyl (2R,3R)-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate is COC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/c1ccccc1.
What is the InChIKey of methyl (2R,3R)-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate?
The InChIKey is DEDREZMWDTUTRX-NCRJZKAISA-N. The full InChI is InChI=1S/C15H16O4/c1-18-15(17)14-12(16)9-10-19-13(14)8-7-11-5-3-2-4-6-11/h2-8,13-14H,9-10H2,1H3/b8-7+/t13-,14+/m1/s1.
What are the key properties of methyl (2R,3R)-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate?
methyl (2R,3R)-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-4-oxo-2-[(E)-2-phenylethenyl]oxane-3-carboxylate is sourced from PubChem (CID 138980076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).