methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate

C24H31NO8 — CID 91637586

IUPACmethyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOC(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1oc(CN2CCCCC2)cc(=O)c1O
InChIInChI=1S/C24H31NO8/c1-29-19-10-15(11-20(30-2)24(19)32-4)17(13-21(27)31-3)23-22(28)18(26)12-16(33-23)14-25-8-6-5-7-9-25/h10-12,17,28H,5-9,13-14H2,1-4H3
InChIKeyQJCHDDTXEPFSLD-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.05
Rot. Bonds9

About methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate

methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 91637586) has the molecular formula C24H31NO8 and a molecular weight of 461.51 g/mol. Its IUPAC name is methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID91637586
Molecular FormulaC24H31NO8
Molecular Weight461.51 g/mol
Exact Mass461.20
IUPAC Namemethyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOC(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1oc(CN2CCCCC2)cc(=O)c1O
InChIInChI=1S/C24H31NO8/c1-29-19-10-15(11-20(30-2)24(19)32-4)17(13-21(27)31-3)23-22(28)18(26)12-16(33-23)14-25-8-6-5-7-9-25/h10-12,17,28H,5-9,13-14H2,1-4H3
InChIKeyQJCHDDTXEPFSLD-UHFFFAOYSA-N
XLogP3.05
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate (CID 91637586) is methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate is COC(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1oc(CN2CCCCC2)cc(=O)c1O.
What is the InChIKey of methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is QJCHDDTXEPFSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO8/c1-29-19-10-15(11-20(30-2)24(19)32-4)17(13-21(27)31-3)23-22(28)18(26)12-16(33-23)14-25-8-6-5-7-9-25/h10-12,17,28H,5-9,13-14H2,1-4H3.
What are the key properties of methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate?
methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 461.51 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 91637586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).