5'-hydroxy-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one

C₁₅H₂₂O₃ — CID 162950739

About 5'-hydroxy-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one

5'-hydroxy-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one (PubChem CID 162950739) has the molecular formula C₁₅H₂₂O₃ and a molecular weight of 250.34 g/mol. Its IUPAC name is 5'-hydroxy-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one.

Molecular Properties

• Compound Name: 5'-hydroxy-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one
• PubChem CID: 162950739
• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.34 g/mol
• Exact Mass: 250.16
• IUPAC Name: 5'-hydroxy-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one
• SMILES: CC1=CC2(CC1O)C(C)CCC1C(C)C(=O)OC12
• InChI: InChI=1S/C15H22O3/c1-8-6-15(7-12(8)16)9(2)4-5-11-10(3)14(17)18-13(11)15/h6,9-13,16H,4-5,7H2,1-3H3
• InChIKey: YFEHCRSOHCIZLB-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.34
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5'-hydroxy-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one?

The IUPAC name of 5'-hydroxy-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one (CID 162950739) is 5'-hydroxy-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one.

What is the SMILES notation for 5'-hydroxy-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one?

The canonical SMILES for 5'-hydroxy-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one is CC1=CC2(CC1O)C(C)CCC1C(C)C(=O)OC12.

What is the InChIKey of 5'-hydroxy-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one?

The InChIKey is YFEHCRSOHCIZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-6-15(7-12(8)16)9(2)4-5-11-10(3)14(17)18-13(11)15/h6,9-13,16H,4-5,7H2,1-3H3.

What are the key properties of 5'-hydroxy-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one?

5'-hydroxy-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-hydroxy-1',3,6-trimethylspiro[3,3a,4,5,6,7a-hexahydro-1-benzofuran-7,3'-cyclopentene]-2-one is sourced from PubChem (CID 162950739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162950739 — identifiers, structure, computed properties (public domain)

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