3-[[6-(2,2-dimethylpropanoyl)-2-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.2]octanyl]methyl]-4-methyloxolane-2,5-dione

C31H46O6 — CID 20702957

About 3-[[6-(2,2-dimethylpropanoyl)-2-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.2]octanyl]methyl]-4-methyloxolane-2,5-dione

3-[[6-(2,2-dimethylpropanoyl)-2-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.2]octanyl]methyl]-4-methyloxolane-2,5-dione (PubChem CID 20702957) has the molecular formula C31H46O6 and a molecular weight of 514.70 g/mol. Its IUPAC name is 3-[[6-(2,2-dimethylpropanoyl)-2-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.2]octanyl]methyl]-4-methyloxolane-2,5-dione.

Molecular Properties

• Compound Name: 3-[[6-(2,2-dimethylpropanoyl)-2-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.2]octanyl]methyl]-4-methyloxolane-2,5-dione
• PubChem CID: 20702957
• Molecular Formula: C31H46O6
• Molecular Weight: 514.70 g/mol
• Exact Mass: 514.33
• IUPAC Name: 3-[[6-(2,2-dimethylpropanoyl)-2-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.2]octanyl]methyl]-4-methyloxolane-2,5-dione
• SMILES: CC1C(=O)OC(=O)C1CC1(C2C3CC(C(=O)CCCO)C(C3)C2C)CC2CCC1C(C(=O)C(C)(C)C)C2
• InChI: InChI=1S/C31H46O6/c1-16-20-12-19(13-21(20)25(33)7-6-10-32)26(16)31(15-23-17(2)28(35)37-29(23)36)14-18-8-9-24(31)22(11-18)27(34)30(3,4)5/h16-24,26,32H,6-15H2,1-5H3
• InChIKey: QYLBEMPGQAUENX-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.70
LogP ≤ 5	5.00
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-[[6-(2,2-dimethylpropanoyl)-2-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.2]octanyl]methyl]-4-methyloxolane-2,5-dione?

The IUPAC name of 3-[[6-(2,2-dimethylpropanoyl)-2-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.2]octanyl]methyl]-4-methyloxolane-2,5-dione (CID 20702957) is 3-[[6-(2,2-dimethylpropanoyl)-2-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.2]octanyl]methyl]-4-methyloxolane-2,5-dione.

What is the SMILES notation for 3-[[6-(2,2-dimethylpropanoyl)-2-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.2]octanyl]methyl]-4-methyloxolane-2,5-dione?

The canonical SMILES for 3-[[6-(2,2-dimethylpropanoyl)-2-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.2]octanyl]methyl]-4-methyloxolane-2,5-dione is CC1C(=O)OC(=O)C1CC1(C2C3CC(C(=O)CCCO)C(C3)C2C)CC2CCC1C(C(=O)C(C)(C)C)C2.

What is the InChIKey of 3-[[6-(2,2-dimethylpropanoyl)-2-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.2]octanyl]methyl]-4-methyloxolane-2,5-dione?

The InChIKey is QYLBEMPGQAUENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O6/c1-16-20-12-19(13-21(20)25(33)7-6-10-32)26(16)31(15-23-17(2)28(35)37-29(23)36)14-18-8-9-24(31)22(11-18)27(34)30(3,4)5/h16-24,26,32H,6-15H2,1-5H3.

What are the key properties of 3-[[6-(2,2-dimethylpropanoyl)-2-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.2]octanyl]methyl]-4-methyloxolane-2,5-dione?

3-[[6-(2,2-dimethylpropanoyl)-2-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.2]octanyl]methyl]-4-methyloxolane-2,5-dione has a molecular weight of 514.70 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(2,2-dimethylpropanoyl)-2-[5-(4-hydroxybutanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.2]octanyl]methyl]-4-methyloxolane-2,5-dione is sourced from PubChem (CID 20702957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).