methyl (2R,3R)-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]oxane-3-carboxylate

C17H18O4 — CID 138980227

IUPACmethyl (2R,3R)-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]oxane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/C=C/c1ccccc1
InChIInChI=1S/C17H18O4/c1-20-17(19)16-14(18)11-12-21-15(16)10-6-5-9-13-7-3-2-4-8-13/h2-10,15-16H,11-12H2,1H3/b9-5+,10-6+/t15-,16+/m1/s1
InChIKeyRVBQSIXTOTYYSK-XVUJWMASSA-N
MW286.33 g/mol
LogP2.40
Rot. Bonds4

About methyl (2R,3R)-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]oxane-3-carboxylate

methyl (2R,3R)-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]oxane-3-carboxylate (PubChem CID 138980227) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl (2R,3R)-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]oxane-3-carboxylate
PubChem CID138980227
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Namemethyl (2R,3R)-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]oxane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/C=C/c1ccccc1
InChIInChI=1S/C17H18O4/c1-20-17(19)16-14(18)11-12-21-15(16)10-6-5-9-13-7-3-2-4-8-13/h2-10,15-16H,11-12H2,1H3/b9-5+,10-6+/t15-,16+/m1/s1
InChIKeyRVBQSIXTOTYYSK-XVUJWMASSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]oxane-3-carboxylate?
The IUPAC name of methyl (2R,3R)-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]oxane-3-carboxylate (CID 138980227) is methyl (2R,3R)-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]oxane-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]oxane-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]oxane-3-carboxylate is COC(=O)[C@H]1C(=O)CCO[C@@H]1/C=C/C=C/c1ccccc1.
What is the InChIKey of methyl (2R,3R)-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]oxane-3-carboxylate?
The InChIKey is RVBQSIXTOTYYSK-XVUJWMASSA-N. The full InChI is InChI=1S/C17H18O4/c1-20-17(19)16-14(18)11-12-21-15(16)10-6-5-9-13-7-3-2-4-8-13/h2-10,15-16H,11-12H2,1H3/b9-5+,10-6+/t15-,16+/m1/s1.
What are the key properties of methyl (2R,3R)-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]oxane-3-carboxylate?
methyl (2R,3R)-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]oxane-3-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.40, 4 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-[(1E,3E)-4-phenylbuta-1,3-dienyl]oxane-3-carboxylate is sourced from PubChem (CID 138980227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).