[3-(5,6-dimethoxy-2-oxo-4H-1,3-benzoxazin-3-yl)-2-hydroxy-2-methyl-3-oxopropyl] acetate

C16H19NO8 — CID 155927371

IUPAC[3-(5,6-dimethoxy-2-oxo-4H-1,3-benzoxazin-3-yl)-2-hydroxy-2-methyl-3-oxopropyl] acetate
SMILESCOc1ccc2c(c1OC)CN(C(=O)C(C)(O)COC(C)=O)C(=O)O2
InChIInChI=1S/C16H19NO8/c1-9(18)24-8-16(2,21)14(19)17-7-10-11(25-15(17)20)5-6-12(22-3)13(10)23-4/h5-6,21H,7-8H2,1-4H3
InChIKeyNRCXPUPSNMMESY-UHFFFAOYSA-N
MW353.33 g/mol
LogP0.86
Rot. Bonds5

About [3-(5,6-dimethoxy-2-oxo-4H-1,3-benzoxazin-3-yl)-2-hydroxy-2-methyl-3-oxopropyl] acetate

[3-(5,6-dimethoxy-2-oxo-4H-1,3-benzoxazin-3-yl)-2-hydroxy-2-methyl-3-oxopropyl] acetate (PubChem CID 155927371) has the molecular formula C16H19NO8 and a molecular weight of 353.33 g/mol. Its IUPAC name is [3-(5,6-dimethoxy-2-oxo-4H-1,3-benzoxazin-3-yl)-2-hydroxy-2-methyl-3-oxopropyl] acetate.

Molecular Properties

Compound Name[3-(5,6-dimethoxy-2-oxo-4H-1,3-benzoxazin-3-yl)-2-hydroxy-2-methyl-3-oxopropyl] acetate
PubChem CID155927371
Molecular FormulaC16H19NO8
Molecular Weight353.33 g/mol
Exact Mass353.11
IUPAC Name[3-(5,6-dimethoxy-2-oxo-4H-1,3-benzoxazin-3-yl)-2-hydroxy-2-methyl-3-oxopropyl] acetate
SMILESCOc1ccc2c(c1OC)CN(C(=O)C(C)(O)COC(C)=O)C(=O)O2
InChIInChI=1S/C16H19NO8/c1-9(18)24-8-16(2,21)14(19)17-7-10-11(25-15(17)20)5-6-12(22-3)13(10)23-4/h5-6,21H,7-8H2,1-4H3
InChIKeyNRCXPUPSNMMESY-UHFFFAOYSA-N
XLogP0.86
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(5,6-dimethoxy-2-oxo-4H-1,3-benzoxazin-3-yl)-2-hydroxy-2-methyl-3-oxopropyl] acetate?
The IUPAC name of [3-(5,6-dimethoxy-2-oxo-4H-1,3-benzoxazin-3-yl)-2-hydroxy-2-methyl-3-oxopropyl] acetate (CID 155927371) is [3-(5,6-dimethoxy-2-oxo-4H-1,3-benzoxazin-3-yl)-2-hydroxy-2-methyl-3-oxopropyl] acetate.
What is the SMILES notation for [3-(5,6-dimethoxy-2-oxo-4H-1,3-benzoxazin-3-yl)-2-hydroxy-2-methyl-3-oxopropyl] acetate?
The canonical SMILES for [3-(5,6-dimethoxy-2-oxo-4H-1,3-benzoxazin-3-yl)-2-hydroxy-2-methyl-3-oxopropyl] acetate is COc1ccc2c(c1OC)CN(C(=O)C(C)(O)COC(C)=O)C(=O)O2.
What is the InChIKey of [3-(5,6-dimethoxy-2-oxo-4H-1,3-benzoxazin-3-yl)-2-hydroxy-2-methyl-3-oxopropyl] acetate?
The InChIKey is NRCXPUPSNMMESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO8/c1-9(18)24-8-16(2,21)14(19)17-7-10-11(25-15(17)20)5-6-12(22-3)13(10)23-4/h5-6,21H,7-8H2,1-4H3.
What are the key properties of [3-(5,6-dimethoxy-2-oxo-4H-1,3-benzoxazin-3-yl)-2-hydroxy-2-methyl-3-oxopropyl] acetate?
[3-(5,6-dimethoxy-2-oxo-4H-1,3-benzoxazin-3-yl)-2-hydroxy-2-methyl-3-oxopropyl] acetate has a molecular weight of 353.33 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5,6-dimethoxy-2-oxo-4H-1,3-benzoxazin-3-yl)-2-hydroxy-2-methyl-3-oxopropyl] acetate is sourced from PubChem (CID 155927371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).