3-[5-(2,2-dimethylpropanoyl)-3-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione

C30H44O6 — CID 20702956

About 3-[5-(2,2-dimethylpropanoyl)-3-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione

3-[5-(2,2-dimethylpropanoyl)-3-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione (PubChem CID 20702956) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is 3-[5-(2,2-dimethylpropanoyl)-3-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione.

Molecular Properties

• Compound Name: 3-[5-(2,2-dimethylpropanoyl)-3-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
• PubChem CID: 20702956
• Molecular Formula: C30H44O6
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.31
• IUPAC Name: 3-[5-(2,2-dimethylpropanoyl)-3-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
• SMILES: CC1C(=O)OC(=O)C1C1C2CC(C(=O)C(C)(C)C)C(C2)C1C1C2CCC(C(C(=O)CCCO)C2)C1C
• InChI: InChI=1S/C30H44O6/c1-14-18-9-8-16(11-19(18)22(32)7-6-10-31)23(14)26-20-12-17(13-21(20)27(33)30(3,4)5)25(26)24-15(2)28(34)36-29(24)35/h14-21,23-26,31H,6-13H2,1-5H3
• InChIKey: NBWNBQBALFTFRR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	4.47
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 3-[5-(2,2-dimethylpropanoyl)-3-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?

The IUPAC name of 3-[5-(2,2-dimethylpropanoyl)-3-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione (CID 20702956) is 3-[5-(2,2-dimethylpropanoyl)-3-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione.

What is the SMILES notation for 3-[5-(2,2-dimethylpropanoyl)-3-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?

The canonical SMILES for 3-[5-(2,2-dimethylpropanoyl)-3-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione is CC1C(=O)OC(=O)C1C1C2CC(C(=O)C(C)(C)C)C(C2)C1C1C2CCC(C(C(=O)CCCO)C2)C1C.

What is the InChIKey of 3-[5-(2,2-dimethylpropanoyl)-3-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?

The InChIKey is NBWNBQBALFTFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O6/c1-14-18-9-8-16(11-19(18)22(32)7-6-10-31)23(14)26-20-12-17(13-21(20)27(33)30(3,4)5)25(26)24-15(2)28(34)36-29(24)35/h14-21,23-26,31H,6-13H2,1-5H3.

What are the key properties of 3-[5-(2,2-dimethylpropanoyl)-3-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?

3-[5-(2,2-dimethylpropanoyl)-3-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione has a molecular weight of 500.68 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,2-dimethylpropanoyl)-3-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.2]octanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione is sourced from PubChem (CID 20702956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).