1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate

C32H51NO7 — CID 21136848

About 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate

1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate (PubChem CID 21136848) has the molecular formula C32H51NO7 and a molecular weight of 561.76 g/mol. Its IUPAC name is 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate.

Molecular Properties

• Compound Name: 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate
• PubChem CID: 21136848
• Molecular Formula: C32H51NO7
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.37
• IUPAC Name: 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate
• SMILES: CCC(C)(CC(C)(CC(C)(C)C(=O)NC)C(=O)OC1(C)CCOC(=O)C1)C(=O)OC1(C)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C32H51NO7/c1-9-29(4,26(36)40-32(7)22-13-20-12-21(15-22)16-23(32)14-20)19-30(5,18-28(2,3)25(35)33-8)27(37)39-31(6)10-11-38-24(34)17-31/h20-23H,9-19H2,1-8H3,(H,33,35)
• InChIKey: HYAAAFXQNIAFFN-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate?

The IUPAC name of 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate (CID 21136848) is 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate.

What is the SMILES notation for 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate?

The canonical SMILES for 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate is CCC(C)(CC(C)(CC(C)(C)C(=O)NC)C(=O)OC1(C)CCOC(=O)C1)C(=O)OC1(C)C2CC3CC(C2)CC1C3.

What is the InChIKey of 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate?

The InChIKey is HYAAAFXQNIAFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51NO7/c1-9-29(4,26(36)40-32(7)22-13-20-12-21(15-22)16-23(32)14-20)19-30(5,18-28(2,3)25(35)33-8)27(37)39-31(6)10-11-38-24(34)17-31/h20-23H,9-19H2,1-8H3,(H,33,35).

What are the key properties of 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate?

1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate has a molecular weight of 561.76 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate is sourced from PubChem (CID 21136848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).