2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate

C15H13NO7 — CID 178202360

IUPAC2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C(=O)ON2C(=O)c3ccccc3C2=O)O1
InChIInChI=1S/C15H13NO7/c1-21-14(19)10-6-7-11(22-10)15(20)23-16-12(17)8-4-2-3-5-9(8)13(16)18/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1
InChIKeyWRXIHRJHCDTJEV-MNOVXSKESA-N
MW319.27 g/mol
LogP0.46
Rot. Bonds3

About 2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate

2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate (PubChem CID 178202360) has the molecular formula C15H13NO7 and a molecular weight of 319.27 g/mol. Its IUPAC name is 2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate
PubChem CID178202360
Molecular FormulaC15H13NO7
Molecular Weight319.27 g/mol
Exact Mass319.07
IUPAC Name2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C(=O)ON2C(=O)c3ccccc3C2=O)O1
InChIInChI=1S/C15H13NO7/c1-21-14(19)10-6-7-11(22-10)15(20)23-16-12(17)8-4-2-3-5-9(8)13(16)18/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1
InChIKeyWRXIHRJHCDTJEV-MNOVXSKESA-N
XLogP0.46
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate
CID 162341751
(1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate
CID 171104193
(1,3-dioxoisoindol-2-yl) 4-fluorocyclohexane-1-carboxylate
CID 162341521
(1,3-dioxoisoindol-2-yl) 3,3-difluorocyclobutane-1-carboxylate;ethane
CID 177047488
(1,3-dioxoisoindol-2-yl) 3-fluorocyclobutane-1-carboxylate
CID 162341549
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
(1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate
CID 148996664
cis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate
CID 178195175
1-O-tert-butyl 2-O-(1,3-dioxoisoindol-2-yl) pyrrolidine-1,2-dicarboxylate
CID 132533225
3-(1,3-dioxoisoindol-2-yl)oxycarbonylmorpholine-4-carboxylic acid
CID 172771567
cis-(1,3-dioxoisoindol-2-yl) (1S,2R)-2-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxylate
CID 178195158

Frequently Asked Questions

What is the IUPAC name of 2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate?
The IUPAC name of 2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate (CID 178202360) is 2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate.
What is the SMILES notation for 2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate?
The canonical SMILES for 2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate is COC(=O)[C@H]1CC[C@@H](C(=O)ON2C(=O)c3ccccc3C2=O)O1.
What is the InChIKey of 2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate?
The InChIKey is WRXIHRJHCDTJEV-MNOVXSKESA-N. The full InChI is InChI=1S/C15H13NO7/c1-21-14(19)10-6-7-11(22-10)15(20)23-16-12(17)8-4-2-3-5-9(8)13(16)18/h2-5,10-11H,6-7H2,1H3/t10-,11+/m1/s1.
What are the key properties of 2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate?
2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate has a molecular weight of 319.27 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate is sourced from PubChem (CID 178202360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).