2-(1,4-dioxaspiro[4.5]decan-8-yl)isoindole-1,3-dione

C16H17NO4 — CID 58512273

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1CCC2(CC1)OCCO2
InChIInChI=1S/C16H17NO4/c18-14-12-3-1-2-4-13(12)15(19)17(14)11-5-7-16(8-6-11)20-9-10-21-16/h1-4,11H,5-10H2
InChIKeyDJKJURWCVAWMJC-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.97
Rot. Bonds1

About 2-(1,4-dioxaspiro[4.5]decan-8-yl)isoindole-1,3-dione

2-(1,4-dioxaspiro[4.5]decan-8-yl)isoindole-1,3-dione (PubChem CID 58512273) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-yl)isoindole-1,3-dione
PubChem CID58512273
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1CCC2(CC1)OCCO2
InChIInChI=1S/C16H17NO4/c18-14-12-3-1-2-4-13(12)15(19)17(14)11-5-7-16(8-6-11)20-9-10-21-16/h1-4,11H,5-10H2
InChIKeyDJKJURWCVAWMJC-UHFFFAOYSA-N
XLogP1.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)isoindole-1,3-dione?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)isoindole-1,3-dione (CID 58512273) is 2-(1,4-dioxaspiro[4.5]decan-8-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-yl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1CCC2(CC1)OCCO2.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-yl)isoindole-1,3-dione?
The InChIKey is DJKJURWCVAWMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c18-14-12-3-1-2-4-13(12)15(19)17(14)11-5-7-16(8-6-11)20-9-10-21-16/h1-4,11H,5-10H2.
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-yl)isoindole-1,3-dione?
2-(1,4-dioxaspiro[4.5]decan-8-yl)isoindole-1,3-dione has a molecular weight of 287.31 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.5]decan-8-yl)isoindole-1,3-dione is sourced from PubChem (CID 58512273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).