2-(3-hydroxy-4,7a-dimethyl-1-oxo-3a,5,6,7-tetrahydro-3H-2-benzofuran-4-yl)-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid

C20H28O5 — CID 51136327

About 2-(3-hydroxy-4,7a-dimethyl-1-oxo-3a,5,6,7-tetrahydro-3H-2-benzofuran-4-yl)-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid

2-(3-hydroxy-4,7a-dimethyl-1-oxo-3a,5,6,7-tetrahydro-3H-2-benzofuran-4-yl)-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 51136327) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-(3-hydroxy-4,7a-dimethyl-1-oxo-3a,5,6,7-tetrahydro-3H-2-benzofuran-4-yl)-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-(3-hydroxy-4,7a-dimethyl-1-oxo-3a,5,6,7-tetrahydro-3H-2-benzofuran-4-yl)-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid
• PubChem CID: 51136327
• Molecular Formula: C20H28O5
• Molecular Weight: 348.44 g/mol
• Exact Mass: 348.19
• IUPAC Name: 2-(3-hydroxy-4,7a-dimethyl-1-oxo-3a,5,6,7-tetrahydro-3H-2-benzofuran-4-yl)-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid
• SMILES: C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21
• InChI: InChI=1S/C20H28O5/c1-11-9-20(16(22)23)10-12(11)5-6-13(20)18(2)7-4-8-19(3)14(18)15(21)25-17(19)24/h12-15,21H,1,4-10H2,2-3H3,(H,22,23)
• InChIKey: UWPQNWXARKJJQM-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.44
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4,7a-dimethyl-1-oxo-3a,5,6,7-tetrahydro-3H-2-benzofuran-4-yl)-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid?

The IUPAC name of 2-(3-hydroxy-4,7a-dimethyl-1-oxo-3a,5,6,7-tetrahydro-3H-2-benzofuran-4-yl)-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid (CID 51136327) is 2-(3-hydroxy-4,7a-dimethyl-1-oxo-3a,5,6,7-tetrahydro-3H-2-benzofuran-4-yl)-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid.

What is the SMILES notation for 2-(3-hydroxy-4,7a-dimethyl-1-oxo-3a,5,6,7-tetrahydro-3H-2-benzofuran-4-yl)-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid?

The canonical SMILES for 2-(3-hydroxy-4,7a-dimethyl-1-oxo-3a,5,6,7-tetrahydro-3H-2-benzofuran-4-yl)-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid is C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21.

What is the InChIKey of 2-(3-hydroxy-4,7a-dimethyl-1-oxo-3a,5,6,7-tetrahydro-3H-2-benzofuran-4-yl)-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid?

The InChIKey is UWPQNWXARKJJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-11-9-20(16(22)23)10-12(11)5-6-13(20)18(2)7-4-8-19(3)14(18)15(21)25-17(19)24/h12-15,21H,1,4-10H2,2-3H3,(H,22,23).

What are the key properties of 2-(3-hydroxy-4,7a-dimethyl-1-oxo-3a,5,6,7-tetrahydro-3H-2-benzofuran-4-yl)-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid?

2-(3-hydroxy-4,7a-dimethyl-1-oxo-3a,5,6,7-tetrahydro-3H-2-benzofuran-4-yl)-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxy-4,7a-dimethyl-1-oxo-3a,5,6,7-tetrahydro-3H-2-benzofuran-4-yl)-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 51136327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).