3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-oxadiazonan-4-yl]methyl]pyran-4-one

C18H22N2O7 — CID 46215040

IUPAC3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-oxadiazonan-4-yl]methyl]pyran-4-one
SMILESO=c1ccoc(CN2CCOCCN(Cc3occc(=O)c3O)CC2)c1O
InChIInChI=1S/C18H22N2O7/c21-13-1-7-26-15(17(13)23)11-19-3-4-20(6-10-25-9-5-19)12-16-18(24)14(22)2-8-27-16/h1-2,7-8,23-24H,3-6,9-12H2
InChIKeyYHQVRVOGNWHFSV-UHFFFAOYSA-N
MW378.38 g/mol
LogP0.34
Rot. Bonds4

About 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-oxadiazonan-4-yl]methyl]pyran-4-one

3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-oxadiazonan-4-yl]methyl]pyran-4-one (PubChem CID 46215040) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-oxadiazonan-4-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-oxadiazonan-4-yl]methyl]pyran-4-one
PubChem CID46215040
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-oxadiazonan-4-yl]methyl]pyran-4-one
SMILESO=c1ccoc(CN2CCOCCN(Cc3occc(=O)c3O)CC2)c1O
InChIInChI=1S/C18H22N2O7/c21-13-1-7-26-15(17(13)23)11-19-3-4-20(6-10-25-9-5-19)12-16-18(24)14(22)2-8-27-16/h1-2,7-8,23-24H,3-6,9-12H2
InChIKeyYHQVRVOGNWHFSV-UHFFFAOYSA-N
XLogP0.34
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-oxadiazonan-4-yl]methyl]pyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-oxadiazonan-4-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-oxadiazonan-4-yl]methyl]pyran-4-one (CID 46215040) is 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-oxadiazonan-4-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-oxadiazonan-4-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-oxadiazonan-4-yl]methyl]pyran-4-one is O=c1ccoc(CN2CCOCCN(Cc3occc(=O)c3O)CC2)c1O.
What is the InChIKey of 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-oxadiazonan-4-yl]methyl]pyran-4-one?
The InChIKey is YHQVRVOGNWHFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O7/c21-13-1-7-26-15(17(13)23)11-19-3-4-20(6-10-25-9-5-19)12-16-18(24)14(22)2-8-27-16/h1-2,7-8,23-24H,3-6,9-12H2.
What are the key properties of 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-oxadiazonan-4-yl]methyl]pyran-4-one?
3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-oxadiazonan-4-yl]methyl]pyran-4-one has a molecular weight of 378.38 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-oxadiazonan-4-yl]methyl]pyran-4-one is sourced from PubChem (CID 46215040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).