3-hydroxy-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methylpyran-4-one

C18H21NO4 — CID 46188114

IUPAC3-hydroxy-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCC(O)(c3ccccc3)CC2)o1
InChIInChI=1S/C18H21NO4/c1-13-11-15(20)17(21)16(23-13)12-19-9-7-18(22,8-10-19)14-5-3-2-4-6-14/h2-6,11,21-22H,7-10,12H2,1H3
InChIKeyBHUIXMKIPIJWCM-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.14
Rot. Bonds3

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

3-hydroxy-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methylpyran-4-one (PubChem CID 46188114) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methylpyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methylpyran-4-one
PubChem CID46188114
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name3-hydroxy-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCC(O)(c3ccccc3)CC2)o1
InChIInChI=1S/C18H21NO4/c1-13-11-15(20)17(21)16(23-13)12-19-9-7-18(22,8-10-19)14-5-3-2-4-6-14/h2-6,11,21-22H,7-10,12H2,1H3
InChIKeyBHUIXMKIPIJWCM-UHFFFAOYSA-N
XLogP2.14
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methylpyran-4-one?
The IUPAC name of 3-hydroxy-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methylpyran-4-one (CID 46188114) is 3-hydroxy-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methylpyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methylpyran-4-one?
The canonical SMILES for 3-hydroxy-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methylpyran-4-one is Cc1cc(=O)c(O)c(CN2CCC(O)(c3ccccc3)CC2)o1.
What is the InChIKey of 3-hydroxy-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methylpyran-4-one?
The InChIKey is BHUIXMKIPIJWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-13-11-15(20)17(21)16(23-13)12-19-9-7-18(22,8-10-19)14-5-3-2-4-6-14/h2-6,11,21-22H,7-10,12H2,1H3.
What are the key properties of 3-hydroxy-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methylpyran-4-one?
3-hydroxy-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methylpyran-4-one has a molecular weight of 315.37 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-6-methylpyran-4-one is sourced from PubChem (CID 46188114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).