diethyl 2-[[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroinden-4-yl]methyl]propanedioate

C22H34O6 — CID 70587348

About diethyl 2-[[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroinden-4-yl]methyl]propanedioate

diethyl 2-[[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroinden-4-yl]methyl]propanedioate (PubChem CID 70587348) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is diethyl 2-[[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroinden-4-yl]methyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroinden-4-yl]methyl]propanedioate
• PubChem CID: 70587348
• Molecular Formula: C22H34O6
• Molecular Weight: 394.51 g/mol
• Exact Mass: 394.24
• IUPAC Name: diethyl 2-[[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroinden-4-yl]methyl]propanedioate
• SMILES: CCOC(=O)C(CC1=C2CC(C)[C@H](OC(C)(C)C)C2CCC1=O)C(=O)OCC
• InChI: InChI=1S/C22H34O6/c1-7-26-20(24)17(21(25)27-8-2)12-16-15-11-13(3)19(28-22(4,5)6)14(15)9-10-18(16)23/h13-14,17,19H,7-12H2,1-6H3/t13?,14?,19-/m0/s1
• InChIKey: LBTKYCSKIKLTRA-MHVYXZCWSA-N
• XLogP: 3.62
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.51
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroinden-4-yl]methyl]propanedioate?

The IUPAC name of diethyl 2-[[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroinden-4-yl]methyl]propanedioate (CID 70587348) is diethyl 2-[[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroinden-4-yl]methyl]propanedioate.

What is the SMILES notation for diethyl 2-[[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroinden-4-yl]methyl]propanedioate?

The canonical SMILES for diethyl 2-[[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroinden-4-yl]methyl]propanedioate is CCOC(=O)C(CC1=C2CC(C)[C@H](OC(C)(C)C)C2CCC1=O)C(=O)OCC.

What is the InChIKey of diethyl 2-[[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroinden-4-yl]methyl]propanedioate?

The InChIKey is LBTKYCSKIKLTRA-MHVYXZCWSA-N. The full InChI is InChI=1S/C22H34O6/c1-7-26-20(24)17(21(25)27-8-2)12-16-15-11-13(3)19(28-22(4,5)6)14(15)9-10-18(16)23/h13-14,17,19H,7-12H2,1-6H3/t13?,14?,19-/m0/s1.

What are the key properties of diethyl 2-[[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroinden-4-yl]methyl]propanedioate?

diethyl 2-[[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroinden-4-yl]methyl]propanedioate has a molecular weight of 394.51 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroinden-4-yl]methyl]propanedioate is sourced from PubChem (CID 70587348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).