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

C33H48O7 — CID 20611897

About (2-methyl-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-methyl-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 20611897) has the molecular formula C33H48O7 and a molecular weight of 556.74 g/mol. Its IUPAC name is (2-methyl-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-methyl-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: 20611897
• Molecular Formula: C33H48O7
• Molecular Weight: 556.74 g/mol
• Exact Mass: 556.34
• IUPAC Name: (2-methyl-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)OC2(C)C3CC4CC(C3)CC2C4)O1
• InChI: InChI=1S/C33H48O7/c1-16-6-9-23(37-5)38-28(16)25-20-8-7-19(15-20)24(25)26-27(30(35)39-29(26)34)32(2,3)31(36)40-33(4)21-11-17-10-18(13-21)14-22(33)12-17/h16-28H,6-15H2,1-5H3
• InChIKey: IZRWIACATKAZLT-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.74
LogP ≤ 5	5.54
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-methoxy-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-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate (CID 20611897) is (2-methyl-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-methyl-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-methyl-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)OC2(C)C3CC4CC(C3)CC2C4)O1.

What is the InChIKey of (2-methyl-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 IZRWIACATKAZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O7/c1-16-6-9-23(37-5)38-28(16)25-20-8-7-19(15-20)24(25)26-27(30(35)39-29(26)34)32(2,3)31(36)40-33(4)21-11-17-10-18(13-21)14-22(33)12-17/h16-28H,6-15H2,1-5H3.

What are the key properties of (2-methyl-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-methyl-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 556.74 g/mol, XLogP of 5.54, 6 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-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate is sourced from PubChem (CID 20611897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).