(2-methyl-2-adamantyl) 2,2-dimethyl-3-[3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]propanoate

C33H48O6 — CID 23561894

About (2-methyl-2-adamantyl) 2,2-dimethyl-3-[3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]propanoate

(2-methyl-2-adamantyl) 2,2-dimethyl-3-[3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]propanoate (PubChem CID 23561894) has the molecular formula C33H48O6 and a molecular weight of 540.74 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2,2-dimethyl-3-[3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]propanoate.

Molecular Properties

• Compound Name: (2-methyl-2-adamantyl) 2,2-dimethyl-3-[3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]propanoate
• PubChem CID: 23561894
• Molecular Formula: C33H48O6
• Molecular Weight: 540.74 g/mol
• Exact Mass: 540.35
• IUPAC Name: (2-methyl-2-adamantyl) 2,2-dimethyl-3-[3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]propanoate
• SMILES: CC1CCCOC1C1C(=O)OC(=O)C1C1C2CCC(C2)C1CC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C33H48O6/c1-17-6-5-9-37-28(17)27-26(29(34)38-30(27)35)25-21-8-7-20(15-21)24(25)16-32(2,3)31(36)39-33(4)22-11-18-10-19(13-22)14-23(33)12-18/h17-28H,5-16H2,1-4H3
• InChIKey: MLWCECVIKUKUJV-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.74
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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) 2,2-dimethyl-3-[3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]propanoate?

The IUPAC name of (2-methyl-2-adamantyl) 2,2-dimethyl-3-[3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]propanoate (CID 23561894) is (2-methyl-2-adamantyl) 2,2-dimethyl-3-[3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]propanoate.

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

The canonical SMILES for (2-methyl-2-adamantyl) 2,2-dimethyl-3-[3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]propanoate is CC1CCCOC1C1C(=O)OC(=O)C1C1C2CCC(C2)C1CC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.

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

The InChIKey is MLWCECVIKUKUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O6/c1-17-6-5-9-37-28(17)27-26(29(34)38-30(27)35)25-21-8-7-20(15-21)24(25)16-32(2,3)31(36)39-33(4)22-11-18-10-19(13-22)14-23(33)12-18/h17-28H,5-16H2,1-4H3.

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

(2-methyl-2-adamantyl) 2,2-dimethyl-3-[3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]propanoate has a molecular weight of 540.74 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-2-adamantyl) 2,2-dimethyl-3-[3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]propanoate is sourced from PubChem (CID 23561894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).