methyl 2-[2-chloro-6-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenoxy]acetate

C26H33ClO7 — CID 11547730

About methyl 2-[2-chloro-6-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenoxy]acetate

methyl 2-[2-chloro-6-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenoxy]acetate (PubChem CID 11547730) has the molecular formula C26H33ClO7 and a molecular weight of 493.00 g/mol. Its IUPAC name is methyl 2-[2-chloro-6-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-chloro-6-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenoxy]acetate
• PubChem CID: 11547730
• Molecular Formula: C26H33ClO7
• Molecular Weight: 493.00 g/mol
• Exact Mass: 492.19
• IUPAC Name: methyl 2-[2-chloro-6-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenoxy]acetate
• SMILES: COC(=O)COc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(\C)CC/C=C(\C)C1CC(=O)C(C)(C)O1
• InChI: InChI=1S/C26H33ClO7/c1-15(8-7-9-16(2)20-12-21(29)26(4,5)34-20)10-11-18-24(31)19(13-28)17(3)23(27)25(18)33-14-22(30)32-6/h9-10,13,20,31H,7-8,11-12,14H2,1-6H3/b15-10+,16-9+
• InChIKey: WDEKBUAPWHUSLG-BXIATTARSA-N
• XLogP: 5.07
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.00
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-6-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenoxy]acetate?

The IUPAC name of methyl 2-[2-chloro-6-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenoxy]acetate (CID 11547730) is methyl 2-[2-chloro-6-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenoxy]acetate.

What is the SMILES notation for methyl 2-[2-chloro-6-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenoxy]acetate?

The canonical SMILES for methyl 2-[2-chloro-6-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenoxy]acetate is COC(=O)COc1c(Cl)c(C)c(C=O)c(O)c1C/C=C(\C)CC/C=C(\C)C1CC(=O)C(C)(C)O1.

What is the InChIKey of methyl 2-[2-chloro-6-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenoxy]acetate?

The InChIKey is WDEKBUAPWHUSLG-BXIATTARSA-N. The full InChI is InChI=1S/C26H33ClO7/c1-15(8-7-9-16(2)20-12-21(29)26(4,5)34-20)10-11-18-24(31)19(13-28)17(3)23(27)25(18)33-14-22(30)32-6/h9-10,13,20,31H,7-8,11-12,14H2,1-6H3/b15-10+,16-9+.

What are the key properties of methyl 2-[2-chloro-6-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenoxy]acetate?

methyl 2-[2-chloro-6-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenoxy]acetate has a molecular weight of 493.00 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-chloro-6-[(2E,6E)-7-(5,5-dimethyl-4-oxooxolan-2-yl)-3-methylocta-2,6-dienyl]-4-formyl-5-hydroxy-3-methylphenoxy]acetate is sourced from PubChem (CID 11547730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).