3-oxatricyclo[3.2.1.02,4]octan-6-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C17H21NO5 — CID 21305622

IUPAC3-oxatricyclo[3.2.1.02,4]octan-6-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)OC1CC2CC1C1OC21
InChIInChI=1S/C17H21NO5/c19-13-5-6-14(20)18(13)7-3-1-2-4-15(21)22-12-9-10-8-11(12)17-16(10)23-17/h5-6,10-12,16-17H,1-4,7-9H2
InChIKeyPPJJCBNYMMLCHB-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.19
Rot. Bonds7

About 3-oxatricyclo[3.2.1.02,4]octan-6-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate

3-oxatricyclo[3.2.1.02,4]octan-6-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 21305622) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-oxatricyclo[3.2.1.02,4]octan-6-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name3-oxatricyclo[3.2.1.02,4]octan-6-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID21305622
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name3-oxatricyclo[3.2.1.02,4]octan-6-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)OC1CC2CC1C1OC21
InChIInChI=1S/C17H21NO5/c19-13-5-6-14(20)18(13)7-3-1-2-4-15(21)22-12-9-10-8-11(12)17-16(10)23-17/h5-6,10-12,16-17H,1-4,7-9H2
InChIKeyPPJJCBNYMMLCHB-UHFFFAOYSA-N
XLogP1.19
TPSA76.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22084354
(2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 21305620
3-oxatricyclo[3.2.1.02,4]octan-6-yl but-3-enoate
CID 126683046
[(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate
CID 124920048
10-(2,5-dioxopyrrol-1-yl)decanamide
CID 134211555
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
1-[6-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione
CID 22629903
(2,5-dioxocyclopentyl) 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 171475250
6-(2,5-dioxopyrrol-1-yl)hexanoyl sulfite
CID 174655893
2-(2,5-dioxopyrrol-1-yl)ethyl 6-hydroxyhexanoate
CID 122577668
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401
CID 170745532
CID 170745532

Frequently Asked Questions

What is the IUPAC name of 3-oxatricyclo[3.2.1.02,4]octan-6-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of 3-oxatricyclo[3.2.1.02,4]octan-6-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 21305622) is 3-oxatricyclo[3.2.1.02,4]octan-6-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for 3-oxatricyclo[3.2.1.02,4]octan-6-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for 3-oxatricyclo[3.2.1.02,4]octan-6-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate is O=C(CCCCCN1C(=O)C=CC1=O)OC1CC2CC1C1OC21.
What is the InChIKey of 3-oxatricyclo[3.2.1.02,4]octan-6-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is PPJJCBNYMMLCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c19-13-5-6-14(20)18(13)7-3-1-2-4-15(21)22-12-9-10-8-11(12)17-16(10)23-17/h5-6,10-12,16-17H,1-4,7-9H2.
What are the key properties of 3-oxatricyclo[3.2.1.02,4]octan-6-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
3-oxatricyclo[3.2.1.02,4]octan-6-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 319.36 g/mol, XLogP of 1.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxatricyclo[3.2.1.02,4]octan-6-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 21305622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).