7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-propan-2-yloxy-3H-2-benzofuran-1-one

C26H38O6 — CID 139691268

About 7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-propan-2-yloxy-3H-2-benzofuran-1-one

7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-propan-2-yloxy-3H-2-benzofuran-1-one (PubChem CID 139691268) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is 7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-propan-2-yloxy-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-propan-2-yloxy-3H-2-benzofuran-1-one
• PubChem CID: 139691268
• Molecular Formula: C26H38O6
• Molecular Weight: 446.58 g/mol
• Exact Mass: 446.27
• IUPAC Name: 7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-propan-2-yloxy-3H-2-benzofuran-1-one
• SMILES: COc1cc(OC(C)C)cc2c1C(=O)OC2CCCCCC1CCCC2(CCC(C)O2)O1
• InChI: InChI=1S/C26H38O6/c1-17(2)29-20-15-21-22(30-25(27)24(21)23(16-20)28-4)11-7-5-6-9-19-10-8-13-26(32-19)14-12-18(3)31-26/h15-19,22H,5-14H2,1-4H3
• InChIKey: DNDIHCJFPBESGS-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.58
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-propan-2-yloxy-3H-2-benzofuran-1-one?

The IUPAC name of 7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-propan-2-yloxy-3H-2-benzofuran-1-one (CID 139691268) is 7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-propan-2-yloxy-3H-2-benzofuran-1-one.

What is the SMILES notation for 7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-propan-2-yloxy-3H-2-benzofuran-1-one?

The canonical SMILES for 7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-propan-2-yloxy-3H-2-benzofuran-1-one is COc1cc(OC(C)C)cc2c1C(=O)OC2CCCCCC1CCCC2(CCC(C)O2)O1.

What is the InChIKey of 7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-propan-2-yloxy-3H-2-benzofuran-1-one?

The InChIKey is DNDIHCJFPBESGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6/c1-17(2)29-20-15-21-22(30-25(27)24(21)23(16-20)28-4)11-7-5-6-9-19-10-8-13-26(32-19)14-12-18(3)31-26/h15-19,22H,5-14H2,1-4H3.

What are the key properties of 7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-propan-2-yloxy-3H-2-benzofuran-1-one?

7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-propan-2-yloxy-3H-2-benzofuran-1-one has a molecular weight of 446.58 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-propan-2-yloxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 139691268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).