(1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate

C16H17NO5 — CID 171104193

IUPAC(1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate
SMILESCC1CC(C(=O)ON2C(=O)c3ccccc3C2=O)CC(C)O1
InChIInChI=1S/C16H17NO5/c1-9-7-11(8-10(2)21-9)16(20)22-17-14(18)12-5-3-4-6-13(12)15(17)19/h3-6,9-11H,7-8H2,1-2H3
InChIKeyWPRDKMPTCDMHSE-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.94
Rot. Bonds2

About (1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate

(1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate (PubChem CID 171104193) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate
PubChem CID171104193
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate
SMILESCC1CC(C(=O)ON2C(=O)c3ccccc3C2=O)CC(C)O1
InChIInChI=1S/C16H17NO5/c1-9-7-11(8-10(2)21-9)16(20)22-17-14(18)12-5-3-4-6-13(12)15(17)19/h3-6,9-11H,7-8H2,1-2H3
InChIKeyWPRDKMPTCDMHSE-UHFFFAOYSA-N
XLogP1.94
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate (CID 171104193) is (1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate is CC1CC(C(=O)ON2C(=O)c3ccccc3C2=O)CC(C)O1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate?
The InChIKey is WPRDKMPTCDMHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-9-7-11(8-10(2)21-9)16(20)22-17-14(18)12-5-3-4-6-13(12)15(17)19/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate?
(1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate is sourced from PubChem (CID 171104193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).