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

C28H40O6 — CID 20702953

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

3-[5-(2,2-dimethylpropanoyl)-3-[5-(3-hydroxypropanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione (PubChem CID 20702953) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is 3-[5-(2,2-dimethylpropanoyl)-3-[5-(3-hydroxypropanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione.

Molecular Properties

• Compound Name: 3-[5-(2,2-dimethylpropanoyl)-3-[5-(3-hydroxypropanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
• PubChem CID: 20702953
• Molecular Formula: C28H40O6
• Molecular Weight: 472.62 g/mol
• Exact Mass: 472.28
• IUPAC Name: 3-[5-(2,2-dimethylpropanoyl)-3-[5-(3-hydroxypropanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-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)C1C1C2CC(C(=O)CCO)C(C2)C1C
• InChI: InChI=1S/C28H40O6/c1-12-16-8-14(9-17(16)20(30)6-7-29)21(12)24-18-10-15(11-19(18)25(31)28(3,4)5)23(24)22-13(2)26(32)34-27(22)33/h12-19,21-24,29H,6-11H2,1-5H3
• InChIKey: OUZUBEGCQRDTQH-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.62
LogP ≤ 5	3.69
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-(3-hydroxypropanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?

The IUPAC name of 3-[5-(2,2-dimethylpropanoyl)-3-[5-(3-hydroxypropanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione (CID 20702953) is 3-[5-(2,2-dimethylpropanoyl)-3-[5-(3-hydroxypropanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione.

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

The canonical SMILES for 3-[5-(2,2-dimethylpropanoyl)-3-[5-(3-hydroxypropanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-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)C1C1C2CC(C(=O)CCO)C(C2)C1C.

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

The InChIKey is OUZUBEGCQRDTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O6/c1-12-16-8-14(9-17(16)20(30)6-7-29)21(12)24-18-10-15(11-19(18)25(31)28(3,4)5)23(24)22-13(2)26(32)34-27(22)33/h12-19,21-24,29H,6-11H2,1-5H3.

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

3-[5-(2,2-dimethylpropanoyl)-3-[5-(3-hydroxypropanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione has a molecular weight of 472.62 g/mol, XLogP of 3.69, 6 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-(3-hydroxypropanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione is sourced from PubChem (CID 20702953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).