3-(1,3,3a,4,5,5a-hexahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione

C16H16O4 — CID 141065786

IUPAC3-(1,3,3a,4,5,5a-hexahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione
SMILESO=C1CC(C2CC3COCC3=C3C=CC=CC32)C(=O)O1
InChIInChI=1S/C16H16O4/c17-15-6-13(16(18)20-15)12-5-9-7-19-8-14(9)11-4-2-1-3-10(11)12/h1-4,9-10,12-13H,5-8H2
InChIKeyDTQYKUXPZHPXMO-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.78
Rot. Bonds1

About 3-(1,3,3a,4,5,5a-hexahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione

3-(1,3,3a,4,5,5a-hexahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione (PubChem CID 141065786) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-(1,3,3a,4,5,5a-hexahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(1,3,3a,4,5,5a-hexahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione
PubChem CID141065786
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name3-(1,3,3a,4,5,5a-hexahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione
SMILESO=C1CC(C2CC3COCC3=C3C=CC=CC32)C(=O)O1
InChIInChI=1S/C16H16O4/c17-15-6-13(16(18)20-15)12-5-9-7-19-8-14(9)11-4-2-1-3-10(11)12/h1-4,9-10,12-13H,5-8H2
InChIKeyDTQYKUXPZHPXMO-UHFFFAOYSA-N
XLogP1.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3,3a,4,5,5a-hexahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione?
The IUPAC name of 3-(1,3,3a,4,5,5a-hexahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione (CID 141065786) is 3-(1,3,3a,4,5,5a-hexahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione.
What is the SMILES notation for 3-(1,3,3a,4,5,5a-hexahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione?
The canonical SMILES for 3-(1,3,3a,4,5,5a-hexahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione is O=C1CC(C2CC3COCC3=C3C=CC=CC32)C(=O)O1.
What is the InChIKey of 3-(1,3,3a,4,5,5a-hexahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione?
The InChIKey is DTQYKUXPZHPXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c17-15-6-13(16(18)20-15)12-5-9-7-19-8-14(9)11-4-2-1-3-10(11)12/h1-4,9-10,12-13H,5-8H2.
What are the key properties of 3-(1,3,3a,4,5,5a-hexahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione?
3-(1,3,3a,4,5,5a-hexahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione has a molecular weight of 272.30 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,3a,4,5,5a-hexahydrobenzo[e][2]benzofuran-5-yl)oxolane-2,5-dione is sourced from PubChem (CID 141065786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).