2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C20H23NO5 — CID 46188299

IUPAC2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCC(=O)C1(c2ccccc2)CCN(Cc2oc(CO)cc(=O)c2O)CC1
InChIInChI=1S/C20H23NO5/c1-14(23)20(15-5-3-2-4-6-15)7-9-21(10-8-20)12-18-19(25)17(24)11-16(13-22)26-18/h2-6,11,22,25H,7-10,12-13H2,1H3
InChIKeyZEHHFJWFJSILKE-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.96
Rot. Bonds5

About 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 46188299) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID46188299
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCC(=O)C1(c2ccccc2)CCN(Cc2oc(CO)cc(=O)c2O)CC1
InChIInChI=1S/C20H23NO5/c1-14(23)20(15-5-3-2-4-6-15)7-9-21(10-8-20)12-18-19(25)17(24)11-16(13-22)26-18/h2-6,11,22,25H,7-10,12-13H2,1H3
InChIKeyZEHHFJWFJSILKE-UHFFFAOYSA-N
XLogP1.96
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 46188299) is 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is CC(=O)C1(c2ccccc2)CCN(Cc2oc(CO)cc(=O)c2O)CC1.
What is the InChIKey of 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is ZEHHFJWFJSILKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-14(23)20(15-5-3-2-4-6-15)7-9-21(10-8-20)12-18-19(25)17(24)11-16(13-22)26-18/h2-6,11,22,25H,7-10,12-13H2,1H3.
What are the key properties of 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 357.41 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 46188299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).