(6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate

C20H26O7 — CID 163074588

About (6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate

(6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate (PubChem CID 163074588) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is (6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate.

Molecular Properties

• Compound Name: (6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate
• PubChem CID: 163074588
• Molecular Formula: C20H26O7
• Molecular Weight: 378.42 g/mol
• Exact Mass: 378.17
• IUPAC Name: (6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate
• SMILES: C=C1C(=O)OC2C3=C(C)CCC(O)C3(C)CC(OC(=O)C(=CCO)CO)C12
• InChI: InChI=1S/C20H26O7/c1-10-4-5-14(23)20(3)8-13(26-19(25)12(9-22)6-7-21)15-11(2)18(24)27-17(15)16(10)20/h6,13-15,17,21-23H,2,4-5,7-9H2,1,3H3
• InChIKey: PGUAGAYXKYJYDR-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.42
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate?

The IUPAC name of (6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate (CID 163074588) is (6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate.

What is the SMILES notation for (6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate?

The canonical SMILES for (6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate is C=C1C(=O)OC2C3=C(C)CCC(O)C3(C)CC(OC(=O)C(=CCO)CO)C12.

What is the InChIKey of (6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate?

The InChIKey is PGUAGAYXKYJYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7/c1-10-4-5-14(23)20(3)8-13(26-19(25)12(9-22)6-7-21)15-11(2)18(24)27-17(15)16(10)20/h6,13-15,17,21-23H,2,4-5,7-9H2,1,3H3.

What are the key properties of (6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate?

(6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate has a molecular weight of 378.42 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate is sourced from PubChem (CID 163074588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).