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

C27H40O6 — CID 139691292

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

7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-[(2-methylpropan-2-yl)oxy]-3H-2-benzofuran-1-one (PubChem CID 139691292) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is 7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-[(2-methylpropan-2-yl)oxy]-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-[(2-methylpropan-2-yl)oxy]-3H-2-benzofuran-1-one
• PubChem CID: 139691292
• Molecular Formula: C27H40O6
• Molecular Weight: 460.61 g/mol
• Exact Mass: 460.28
• IUPAC Name: 7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-[(2-methylpropan-2-yl)oxy]-3H-2-benzofuran-1-one
• SMILES: COc1cc(OC(C)(C)C)cc2c1C(=O)OC2CCCCCC1CCCC2(CCC(C)O2)O1
• InChI: InChI=1S/C27H40O6/c1-18-13-15-27(31-18)14-9-11-19(33-27)10-7-6-8-12-22-21-16-20(32-26(2,3)4)17-23(29-5)24(21)25(28)30-22/h16-19,22H,6-15H2,1-5H3
• InChIKey: DPLXBTXSFVNHHJ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.61
LogP ≤ 5	6.50
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-[(2-methylpropan-2-yl)oxy]-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-[(2-methylpropan-2-yl)oxy]-3H-2-benzofuran-1-one (CID 139691292) is 7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-[(2-methylpropan-2-yl)oxy]-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-[(2-methylpropan-2-yl)oxy]-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-[(2-methylpropan-2-yl)oxy]-3H-2-benzofuran-1-one is COc1cc(OC(C)(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-[(2-methylpropan-2-yl)oxy]-3H-2-benzofuran-1-one?

The InChIKey is DPLXBTXSFVNHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O6/c1-18-13-15-27(31-18)14-9-11-19(33-27)10-7-6-8-12-22-21-16-20(32-26(2,3)4)17-23(29-5)24(21)25(28)30-22/h16-19,22H,6-15H2,1-5H3.

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

7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-[(2-methylpropan-2-yl)oxy]-3H-2-benzofuran-1-one has a molecular weight of 460.61 g/mol, XLogP of 6.50, 8 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-[(2-methylpropan-2-yl)oxy]-3H-2-benzofuran-1-one is sourced from PubChem (CID 139691292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).