(5-hydroxy-4-oxopyran-2-yl)methyl 2-(4-benzhydryloxypiperidin-1-yl)acetate

C26H27NO6 — CID 139981401

IUPAC(5-hydroxy-4-oxopyran-2-yl)methyl 2-(4-benzhydryloxypiperidin-1-yl)acetate
SMILESO=C(CN1CCC(OC(c2ccccc2)c2ccccc2)CC1)OCc1cc(=O)c(O)co1
InChIInChI=1S/C26H27NO6/c28-23-15-22(31-18-24(23)29)17-32-25(30)16-27-13-11-21(12-14-27)33-26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,15,18,21,26,29H,11-14,16-17H2
InChIKeyQZHLWRLKLIGPPY-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.66
Rot. Bonds8

About (5-hydroxy-4-oxopyran-2-yl)methyl 2-(4-benzhydryloxypiperidin-1-yl)acetate

(5-hydroxy-4-oxopyran-2-yl)methyl 2-(4-benzhydryloxypiperidin-1-yl)acetate (PubChem CID 139981401) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is (5-hydroxy-4-oxopyran-2-yl)methyl 2-(4-benzhydryloxypiperidin-1-yl)acetate.

Molecular Properties

Compound Name(5-hydroxy-4-oxopyran-2-yl)methyl 2-(4-benzhydryloxypiperidin-1-yl)acetate
PubChem CID139981401
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name(5-hydroxy-4-oxopyran-2-yl)methyl 2-(4-benzhydryloxypiperidin-1-yl)acetate
SMILESO=C(CN1CCC(OC(c2ccccc2)c2ccccc2)CC1)OCc1cc(=O)c(O)co1
InChIInChI=1S/C26H27NO6/c28-23-15-22(31-18-24(23)29)17-32-25(30)16-27-13-11-21(12-14-27)33-26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,15,18,21,26,29H,11-14,16-17H2
InChIKeyQZHLWRLKLIGPPY-UHFFFAOYSA-N
XLogP3.66
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl 2-(4-benzhydryloxypiperidin-1-yl)acetate?
The IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methyl 2-(4-benzhydryloxypiperidin-1-yl)acetate (CID 139981401) is (5-hydroxy-4-oxopyran-2-yl)methyl 2-(4-benzhydryloxypiperidin-1-yl)acetate.
What is the SMILES notation for (5-hydroxy-4-oxopyran-2-yl)methyl 2-(4-benzhydryloxypiperidin-1-yl)acetate?
The canonical SMILES for (5-hydroxy-4-oxopyran-2-yl)methyl 2-(4-benzhydryloxypiperidin-1-yl)acetate is O=C(CN1CCC(OC(c2ccccc2)c2ccccc2)CC1)OCc1cc(=O)c(O)co1.
What is the InChIKey of (5-hydroxy-4-oxopyran-2-yl)methyl 2-(4-benzhydryloxypiperidin-1-yl)acetate?
The InChIKey is QZHLWRLKLIGPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c28-23-15-22(31-18-24(23)29)17-32-25(30)16-27-13-11-21(12-14-27)33-26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,15,18,21,26,29H,11-14,16-17H2.
What are the key properties of (5-hydroxy-4-oxopyran-2-yl)methyl 2-(4-benzhydryloxypiperidin-1-yl)acetate?
(5-hydroxy-4-oxopyran-2-yl)methyl 2-(4-benzhydryloxypiperidin-1-yl)acetate has a molecular weight of 449.50 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-4-oxopyran-2-yl)methyl 2-(4-benzhydryloxypiperidin-1-yl)acetate is sourced from PubChem (CID 139981401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).