3a,3b,11,11a-tetrahydronaphtho[2,1-e][2]benzofuran-1,3-dione

C16H12O3 — CID 601709

IUPAC3a,3b,11,11a-tetrahydronaphtho[2,1-e][2]benzofuran-1,3-dione
SMILESO=C1OC(=O)C2C3C=Cc4ccccc4C3=CCC12
InChIInChI=1S/C16H12O3/c17-15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16(18)19-15/h1-7,12-14H,8H2
InChIKeyIOOBSVRRKORDAW-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.43
Rot. Bonds

About 3a,3b,11,11a-tetrahydronaphtho[2,1-e][2]benzofuran-1,3-dione

3a,3b,11,11a-tetrahydronaphtho[2,1-e][2]benzofuran-1,3-dione (PubChem CID 601709) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3a,3b,11,11a-tetrahydronaphtho[2,1-e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name3a,3b,11,11a-tetrahydronaphtho[2,1-e][2]benzofuran-1,3-dione
PubChem CID601709
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Name3a,3b,11,11a-tetrahydronaphtho[2,1-e][2]benzofuran-1,3-dione
SMILESO=C1OC(=O)C2C3C=Cc4ccccc4C3=CCC12
InChIInChI=1S/C16H12O3/c17-15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16(18)19-15/h1-7,12-14H,8H2
InChIKeyIOOBSVRRKORDAW-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3a,3b,11,11a-tetrahydronaphtho[2,1-e][2]benzofuran-1,3-dione?
The IUPAC name of 3a,3b,11,11a-tetrahydronaphtho[2,1-e][2]benzofuran-1,3-dione (CID 601709) is 3a,3b,11,11a-tetrahydronaphtho[2,1-e][2]benzofuran-1,3-dione.
What is the SMILES notation for 3a,3b,11,11a-tetrahydronaphtho[2,1-e][2]benzofuran-1,3-dione?
The canonical SMILES for 3a,3b,11,11a-tetrahydronaphtho[2,1-e][2]benzofuran-1,3-dione is O=C1OC(=O)C2C3C=Cc4ccccc4C3=CCC12.
What is the InChIKey of 3a,3b,11,11a-tetrahydronaphtho[2,1-e][2]benzofuran-1,3-dione?
The InChIKey is IOOBSVRRKORDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3/c17-15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16(18)19-15/h1-7,12-14H,8H2.
What are the key properties of 3a,3b,11,11a-tetrahydronaphtho[2,1-e][2]benzofuran-1,3-dione?
3a,3b,11,11a-tetrahydronaphtho[2,1-e][2]benzofuran-1,3-dione has a molecular weight of 252.27 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,3b,11,11a-tetrahydronaphtho[2,1-e][2]benzofuran-1,3-dione is sourced from PubChem (CID 601709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).