3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H28O6 — CID 167583622

IUPAC3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC.CC.O=C1OC(=O)C2C3C=CC(C3)C12.O=C1OC(=O)C2CC=CCC12
InChIInChI=1S/C9H8O3.C8H8O3.2C2H6/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8;9-7-5-3-1-2-4-6(5)8(10)11-7;2*1-2/h1-2,4-7H,3H2;1-2,5-6H,3-4H2;2*1-2H3
InChIKeyHMRHAOSMRJLMGS-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.21
Rot. Bonds

About 3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 167583622) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID167583622
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC.CC.O=C1OC(=O)C2C3C=CC(C3)C12.O=C1OC(=O)C2CC=CCC12
InChIInChI=1S/C9H8O3.C8H8O3.2C2H6/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8;9-7-5-3-1-2-4-6(5)8(10)11-7;2*1-2/h1-2,4-7H,3H2;1-2,5-6H,3-4H2;2*1-2H3
InChIKeyHMRHAOSMRJLMGS-UHFFFAOYSA-N
XLogP3.21
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 167583622) is 3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC.CC.O=C1OC(=O)C2C3C=CC(C3)C12.O=C1OC(=O)C2CC=CCC12.
What is the InChIKey of 3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is HMRHAOSMRJLMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3.C8H8O3.2C2H6/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8;9-7-5-3-1-2-4-6(5)8(10)11-7;2*1-2/h1-2,4-7H,3H2;1-2,5-6H,3-4H2;2*1-2H3.
What are the key properties of 3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 376.45 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 167583622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).