N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide

C17H25NO7 — CID 135638732

IUPACN-(2,2-dimethoxyethyl)-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide
SMILESCOC(CNC(=O)CC1(c2oc(C)cc(=O)c2O)CCOCC1)OC
InChIInChI=1S/C17H25NO7/c1-11-8-12(19)15(21)16(25-11)17(4-6-24-7-5-17)9-13(20)18-10-14(22-2)23-3/h8,14,21H,4-7,9-10H2,1-3H3,(H,18,20)
InChIKeyYNSFEVBQAFUWRP-UHFFFAOYSA-N
MW355.39 g/mol
LogP0.83
Rot. Bonds7

About N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide

N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide (PubChem CID 135638732) has the molecular formula C17H25NO7 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide
PubChem CID135638732
Molecular FormulaC17H25NO7
Molecular Weight355.39 g/mol
Exact Mass355.16
IUPAC NameN-(2,2-dimethoxyethyl)-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide
SMILESCOC(CNC(=O)CC1(c2oc(C)cc(=O)c2O)CCOCC1)OC
InChIInChI=1S/C17H25NO7/c1-11-8-12(19)15(21)16(25-11)17(4-6-24-7-5-17)9-13(20)18-10-14(22-2)23-3/h8,14,21H,4-7,9-10H2,1-3H3,(H,18,20)
InChIKeyYNSFEVBQAFUWRP-UHFFFAOYSA-N
XLogP0.83
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide (CID 135638732) is N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide is COC(CNC(=O)CC1(c2oc(C)cc(=O)c2O)CCOCC1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide?
The InChIKey is YNSFEVBQAFUWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO7/c1-11-8-12(19)15(21)16(25-11)17(4-6-24-7-5-17)9-13(20)18-10-14(22-2)23-3/h8,14,21H,4-7,9-10H2,1-3H3,(H,18,20).
What are the key properties of N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide?
N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide has a molecular weight of 355.39 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)oxan-4-yl]acetamide is sourced from PubChem (CID 135638732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).