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

C34H50O7 — CID 20611896

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

(2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate (PubChem CID 20611896) has the molecular formula C34H50O7 and a molecular weight of 570.77 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: (2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
• PubChem CID: 20611896
• Molecular Formula: C34H50O7
• Molecular Weight: 570.77 g/mol
• Exact Mass: 570.36
• IUPAC Name: (2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
• SMILES: CCOC1CCC(C)C(C2C3CCC(C3)C2C2C(=O)OC(=O)C2C(C)(C)C(=O)OC2(C)C3CC4CC(C3)CC2C4)O1
• InChI: InChI=1S/C34H50O7/c1-6-38-24-10-7-17(2)29(39-24)26-21-9-8-20(16-21)25(26)27-28(31(36)40-30(27)35)33(3,4)32(37)41-34(5)22-12-18-11-19(14-22)15-23(34)13-18/h17-29H,6-16H2,1-5H3
• InChIKey: HBCDSYUWQYHKPE-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.77
LogP ≤ 5	5.93
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-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate?

The IUPAC name of (2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate (CID 20611896) is (2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate.

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

The canonical SMILES for (2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate is CCOC1CCC(C)C(C2C3CCC(C3)C2C2C(=O)OC(=O)C2C(C)(C)C(=O)OC2(C)C3CC4CC(C3)CC2C4)O1.

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

The InChIKey is HBCDSYUWQYHKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O7/c1-6-38-24-10-7-17(2)29(39-24)26-21-9-8-20(16-21)25(26)27-28(31(36)40-30(27)35)33(3,4)32(37)41-34(5)22-12-18-11-19(14-22)15-23(34)13-18/h17-29H,6-16H2,1-5H3.

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

(2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate has a molecular weight of 570.77 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate is sourced from PubChem (CID 20611896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).