methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-phenylpropanoate

C16H16O5 — CID 71825911

IUPACmethyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C16H16O5/c1-10-8-13(17)15(19)16(21-10)12(9-14(18)20-2)11-6-4-3-5-7-11/h3-8,12,19H,9H2,1-2H3
InChIKeyFFQICCZHLFIAAF-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.35
Rot. Bonds4

About methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-phenylpropanoate

methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-phenylpropanoate (PubChem CID 71825911) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-phenylpropanoate
PubChem CID71825911
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Namemethyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C16H16O5/c1-10-8-13(17)15(19)16(21-10)12(9-14(18)20-2)11-6-4-3-5-7-11/h3-8,12,19H,9H2,1-2H3
InChIKeyFFQICCZHLFIAAF-UHFFFAOYSA-N
XLogP2.35
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-phenylpropanoate?
The IUPAC name of methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-phenylpropanoate (CID 71825911) is methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-phenylpropanoate?
The canonical SMILES for methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-phenylpropanoate is COC(=O)CC(c1ccccc1)c1oc(C)cc(=O)c1O.
What is the InChIKey of methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-phenylpropanoate?
The InChIKey is FFQICCZHLFIAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-10-8-13(17)15(19)16(21-10)12(9-14(18)20-2)11-6-4-3-5-7-11/h3-8,12,19H,9H2,1-2H3.
What are the key properties of methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-phenylpropanoate?
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-phenylpropanoate has a molecular weight of 288.30 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 71825911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).