methyl 4-[4-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate

C21H32O6 — CID 20692404

About methyl 4-[4-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate

methyl 4-[4-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate (PubChem CID 20692404) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is methyl 4-[4-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: methyl 4-[4-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate
• PubChem CID: 20692404
• Molecular Formula: C21H32O6
• Molecular Weight: 380.48 g/mol
• Exact Mass: 380.22
• IUPAC Name: methyl 4-[4-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate
• SMILES: COC(=O)C(C)(C)CCC1C(=O)OC(=O)C1C1C(C)C2CC(C(C)O)C1C2
• InChI: InChI=1S/C21H32O6/c1-10-12-8-14(11(2)22)15(9-12)16(10)17-13(18(23)27-19(17)24)6-7-21(3,4)20(25)26-5/h10-17,22H,6-9H2,1-5H3
• InChIKey: YDYZLGJAVJQPOO-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.48
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
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 methyl 4-[4-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?

The IUPAC name of methyl 4-[4-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate (CID 20692404) is methyl 4-[4-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate.

What is the SMILES notation for methyl 4-[4-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?

The canonical SMILES for methyl 4-[4-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate is COC(=O)C(C)(C)CCC1C(=O)OC(=O)C1C1C(C)C2CC(C(C)O)C1C2.

What is the InChIKey of methyl 4-[4-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?

The InChIKey is YDYZLGJAVJQPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-10-12-8-14(11(2)22)15(9-12)16(10)17-13(18(23)27-19(17)24)6-7-21(3,4)20(25)26-5/h10-17,22H,6-9H2,1-5H3.

What are the key properties of methyl 4-[4-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?

methyl 4-[4-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate has a molecular weight of 380.48 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[6-(1-hydroxyethyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate is sourced from PubChem (CID 20692404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).