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

C16H17NO4 — CID 3754089

IUPAC2'-phenylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione
SMILESO=C1C2CCC3(CC2C(=O)N1c1ccccc1)OCCO3
InChIInChI=1S/C16H17NO4/c18-14-12-6-7-16(20-8-9-21-16)10-13(12)15(19)17(14)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKeyYWRVSUDXHALNTJ-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.72
Rot. Bonds1

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

2'-phenylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione (PubChem CID 3754089) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2'-phenylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione.

Molecular Properties

Compound Name2'-phenylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione
PubChem CID3754089
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name2'-phenylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione
SMILESO=C1C2CCC3(CC2C(=O)N1c1ccccc1)OCCO3
InChIInChI=1S/C16H17NO4/c18-14-12-6-7-16(20-8-9-21-16)10-13(12)15(19)17(14)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKeyYWRVSUDXHALNTJ-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
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'-phenylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione?
The IUPAC name of 2'-phenylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione (CID 3754089) is 2'-phenylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione.
What is the SMILES notation for 2'-phenylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione?
The canonical SMILES for 2'-phenylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione is O=C1C2CCC3(CC2C(=O)N1c1ccccc1)OCCO3.
What is the InChIKey of 2'-phenylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione?
The InChIKey is YWRVSUDXHALNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c18-14-12-6-7-16(20-8-9-21-16)10-13(12)15(19)17(14)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2.
What are the key properties of 2'-phenylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione?
2'-phenylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione has a molecular weight of 287.31 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-phenylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-3aH-isoindole]-1',3'-dione is sourced from PubChem (CID 3754089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).