tert-butyl 3-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate

C33H44O9 — CID 23531126

About tert-butyl 3-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate

tert-butyl 3-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate (PubChem CID 23531126) has the molecular formula C33H44O9 and a molecular weight of 584.71 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate
• PubChem CID: 23531126
• Molecular Formula: C33H44O9
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.30
• IUPAC Name: tert-butyl 3-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate
• SMILES: CC1C(=O)OC(=O)C1C(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)(C)C)(C3)C2
• InChI: InChI=1S/C33H44O9/c1-15-19(21-8-20(15)25-23(21)13-39-28(25)36)7-22(24-16(2)26(34)40-29(24)37)27(35)41-33-11-17-6-18(12-33)10-32(9-17,14-33)30(38)42-31(3,4)5/h15-25H,6-14H2,1-5H3
• InChIKey: CBFODBZLVMAQHN-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate (CID 23531126) is tert-butyl 3-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate is CC1C(=O)OC(=O)C1C(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)(C)C)(C3)C2.

What is the InChIKey of tert-butyl 3-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate?

The InChIKey is CBFODBZLVMAQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O9/c1-15-19(21-8-20(15)25-23(21)13-39-28(25)36)7-22(24-16(2)26(34)40-29(24)37)27(35)41-33-11-17-6-18(12-33)10-32(9-17,14-33)30(38)42-31(3,4)5/h15-25H,6-14H2,1-5H3.

What are the key properties of tert-butyl 3-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate?

tert-butyl 3-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate has a molecular weight of 584.71 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate is sourced from PubChem (CID 23531126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).