2-(1-adamantyl)propan-2-yl 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate

C32H44O5 — CID 21136875

About 2-(1-adamantyl)propan-2-yl 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate

2-(1-adamantyl)propan-2-yl 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21136875) has the molecular formula C32H44O5 and a molecular weight of 508.70 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 21136875
• Molecular Formula: C32H44O5
• Molecular Weight: 508.70 g/mol
• Exact Mass: 508.32
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC1C2CC(C(=O)OC(C)(C)C34CC5CC(CC(C5)C3)C4)C(C2)C1C1C(C)C2CC1C1C(=O)OC(=O)C21
• InChI: InChI=1S/C32H44O5/c1-14-19-8-21(24(14)25-15(2)20-10-23(25)27-26(20)29(34)36-30(27)35)22(9-19)28(33)37-31(3,4)32-11-16-5-17(12-32)7-18(6-16)13-32/h14-27H,5-13H2,1-4H3
• InChIKey: XAQONDADYMWAHI-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.70
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate (CID 21136875) is 2-(1-adamantyl)propan-2-yl 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC(C)(C)C34CC5CC(CC(C5)C3)C4)C(C2)C1C1C(C)C2CC1C1C(=O)OC(=O)C21.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is XAQONDADYMWAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O5/c1-14-19-8-21(24(14)25-15(2)20-10-23(25)27-26(20)29(34)36-30(27)35)22(9-19)28(33)37-31(3,4)32-11-16-5-17(12-32)7-18(6-16)13-32/h14-27H,5-13H2,1-4H3.

What are the key properties of 2-(1-adamantyl)propan-2-yl 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate?

2-(1-adamantyl)propan-2-yl 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 508.70 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21136875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).