2-adamantyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate

C32H46O7 — CID 21049766

About 2-adamantyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate

2-adamantyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate (PubChem CID 21049766) has the molecular formula C32H46O7 and a molecular weight of 542.71 g/mol. Its IUPAC name is 2-adamantyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-adamantyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
• PubChem CID: 21049766
• Molecular Formula: C32H46O7
• Molecular Weight: 542.71 g/mol
• Exact Mass: 542.32
• IUPAC Name: 2-adamantyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
• SMILES: COC1CCC(C)C(C2C3CCC(C3)C2C2C(=O)OC(=O)C2C(C)(C)C(=O)OC2C3CC4CC(C3)CC2C4)O1
• InChI: InChI=1S/C32H46O7/c1-15-5-8-22(36-4)37-27(15)24-19-7-6-18(14-19)23(24)25-26(30(34)39-29(25)33)32(2,3)31(35)38-28-20-10-16-9-17(12-20)13-21(28)11-16/h15-28H,5-14H2,1-4H3
• InChIKey: KPEYFTHXFFGLFH-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.71
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate?

The IUPAC name of 2-adamantyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate (CID 21049766) is 2-adamantyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate.

What is the SMILES notation for 2-adamantyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate?

The canonical SMILES for 2-adamantyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate is COC1CCC(C)C(C2C3CCC(C3)C2C2C(=O)OC(=O)C2C(C)(C)C(=O)OC2C3CC4CC(C3)CC2C4)O1.

What is the InChIKey of 2-adamantyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate?

The InChIKey is KPEYFTHXFFGLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O7/c1-15-5-8-22(36-4)37-27(15)24-19-7-6-18(14-19)23(24)25-26(30(34)39-29(25)33)32(2,3)31(35)38-28-20-10-16-9-17(12-20)13-21(28)11-16/h15-28H,5-14H2,1-4H3.

What are the key properties of 2-adamantyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate?

2-adamantyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate has a molecular weight of 542.71 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-adamantyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate is sourced from PubChem (CID 21049766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).