dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate

C23H34O7 — CID 12070912

About dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate

dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate (PubChem CID 12070912) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate
• PubChem CID: 12070912
• Molecular Formula: C23H34O7
• Molecular Weight: 422.52 g/mol
• Exact Mass: 422.23
• IUPAC Name: dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate
• SMILES: COCO[C@@H]1/C=C/C=C/C(C)(C)C(=O)C(C(=O)OC)C/C(C)=C/CC[C@@H]1C(=O)OC
• InChI: InChI=1S/C23H34O7/c1-16-10-9-11-17(21(25)28-5)19(30-15-27-4)12-7-8-13-23(2,3)20(24)18(14-16)22(26)29-6/h7-8,10,12-13,17-19H,9,11,14-15H2,1-6H3/b12-7+,13-8+,16-10+/t17-,18?,19+/m0/s1
• InChIKey: PYRIAVFPIMQGIV-ZLIUFRNASA-N
• XLogP: 3.39
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.52
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate?

The IUPAC name of dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate (CID 12070912) is dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate.

What is the SMILES notation for dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate?

The canonical SMILES for dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate is COCO[C@@H]1/C=C/C=C/C(C)(C)C(=O)C(C(=O)OC)C/C(C)=C/CC[C@@H]1C(=O)OC.

What is the InChIKey of dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate?

The InChIKey is PYRIAVFPIMQGIV-ZLIUFRNASA-N. The full InChI is InChI=1S/C23H34O7/c1-16-10-9-11-17(21(25)28-5)19(30-15-27-4)12-7-8-13-23(2,3)20(24)18(14-16)22(26)29-6/h7-8,10,12-13,17-19H,9,11,14-15H2,1-6H3/b12-7+,13-8+,16-10+/t17-,18?,19+/m0/s1.

What are the key properties of dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate?

dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate has a molecular weight of 422.52 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (3E,7S,8R,9E,11E)-8-(methoxymethoxy)-3,13,13-trimethyl-14-oxocyclotetradeca-3,9,11-triene-1,7-dicarboxylate is sourced from PubChem (CID 12070912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).