5-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C16H17NO6 — CID 10710743

IUPAC5-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(C2=NOC(C3C(=O)OC(C)(C)OC3=O)C2)cc1
InChIInChI=1S/C16H17NO6/c1-16(2)21-14(18)13(15(19)22-16)12-8-11(17-23-12)9-4-6-10(20-3)7-5-9/h4-7,12-13H,8H2,1-3H3
InChIKeyIYTUWUBIBJXCCU-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.64
Rot. Bonds3

About 5-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 10710743) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is 5-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID10710743
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name5-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(C2=NOC(C3C(=O)OC(C)(C)OC3=O)C2)cc1
InChIInChI=1S/C16H17NO6/c1-16(2)21-14(18)13(15(19)22-16)12-8-11(17-23-12)9-4-6-10(20-3)7-5-9/h4-7,12-13H,8H2,1-3H3
InChIKeyIYTUWUBIBJXCCU-UHFFFAOYSA-N
XLogP1.64
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 10710743) is 5-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1ccc(C2=NOC(C3C(=O)OC(C)(C)OC3=O)C2)cc1.
What is the InChIKey of 5-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is IYTUWUBIBJXCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-16(2)21-14(18)13(15(19)22-16)12-8-11(17-23-12)9-4-6-10(20-3)7-5-9/h4-7,12-13H,8H2,1-3H3.
What are the key properties of 5-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 319.31 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 10710743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).