(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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Related Compounds

(1,3-dioxoisoindol-2-yl) 3-fluorocyclobutane-1-carboxylate
CID 162341549
3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate
CID 162341751
(1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane
CID 177047488
(1,3-dioxoisoindol-2-yl) 4-fluorocyclohexane-1-carboxylate
CID 162341521
2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate
CID 178202360
(1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate
CID 148996664
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate
CID 71304764
3-(1,3-dioxoisoindol-2-yl)oxycarbonylmorpholine-4-carboxylic acid
CID 172771567
[(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate
CID 170261454
1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) (2R,4S)-4-ethylpiperidine-1,2-dicarboxylate
CID 178202377

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).