[(2E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate

C27H38O8 — CID 134951614

About [(2E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate

[(2E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (PubChem CID 134951614) has the molecular formula C27H38O8 and a molecular weight of 490.59 g/mol. Its IUPAC name is [(2E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.

Molecular Properties

• Compound Name: [(2E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
• PubChem CID: 134951614
• Molecular Formula: C27H38O8
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.26
• IUPAC Name: [(2E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
• SMILES: CC(=O)C(C(=O)CC1=CC(=O)OC(C)(C)O1)C(=O)OC/C=C(\C)CCC=C(C)CC[C@@H]1OC1(C)C
• InChI: InChI=1S/C27H38O8/c1-17(11-12-22-26(4,5)34-22)9-8-10-18(2)13-14-32-25(31)24(19(3)28)21(29)15-20-16-23(30)35-27(6,7)33-20/h9,13,16,22,24H,8,10-12,14-15H2,1-7H3/b17-9?,18-13+/t22-,24?/m0/s1
• InChIKey: NNVFUZLQAOBHDD-GCTPYUJBSA-N
• XLogP: 4.52
• TPSA: 108.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?

The IUPAC name of [(2E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (CID 134951614) is [(2E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.

What is the SMILES notation for [(2E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?

The canonical SMILES for [(2E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is CC(=O)C(C(=O)CC1=CC(=O)OC(C)(C)O1)C(=O)OC/C=C(\C)CCC=C(C)CC[C@@H]1OC1(C)C.

What is the InChIKey of [(2E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?

The InChIKey is NNVFUZLQAOBHDD-GCTPYUJBSA-N. The full InChI is InChI=1S/C27H38O8/c1-17(11-12-22-26(4,5)34-22)9-8-10-18(2)13-14-32-25(31)24(19(3)28)21(29)15-20-16-23(30)35-27(6,7)33-20/h9,13,16,22,24H,8,10-12,14-15H2,1-7H3/b17-9?,18-13+/t22-,24?/m0/s1.

What are the key properties of [(2E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?

[(2E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate has a molecular weight of 490.59 g/mol, XLogP of 4.52, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] 2-acetyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is sourced from PubChem (CID 134951614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).