2'-benzylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione

C17H19NO4 — CID 3103786

IUPAC2'-benzylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione
SMILESO=C1C2CCC3(CC2C(=O)N1Cc1ccccc1)OCCO3
InChIInChI=1S/C17H19NO4/c19-15-13-6-7-17(21-8-9-22-17)10-14(13)16(20)18(15)11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2
InChIKeyANYOKHUCYYVPQO-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.71
Rot. Bonds2

About 2'-benzylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione

2'-benzylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione (PubChem CID 3103786) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2'-benzylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione.

Molecular Properties

Compound Name2'-benzylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione
PubChem CID3103786
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2'-benzylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione
SMILESO=C1C2CCC3(CC2C(=O)N1Cc1ccccc1)OCCO3
InChIInChI=1S/C17H19NO4/c19-15-13-6-7-17(21-8-9-22-17)10-14(13)16(20)18(15)11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2
InChIKeyANYOKHUCYYVPQO-UHFFFAOYSA-N
XLogP1.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.71
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'-benzylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione?
The IUPAC name of 2'-benzylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione (CID 3103786) is 2'-benzylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione.
What is the SMILES notation for 2'-benzylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione?
The canonical SMILES for 2'-benzylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione is O=C1C2CCC3(CC2C(=O)N1Cc1ccccc1)OCCO3.
What is the InChIKey of 2'-benzylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione?
The InChIKey is ANYOKHUCYYVPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c19-15-13-6-7-17(21-8-9-22-17)10-14(13)16(20)18(15)11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2.
What are the key properties of 2'-benzylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione?
2'-benzylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione has a molecular weight of 301.34 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-benzylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione is sourced from PubChem (CID 3103786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).