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

C29H42O6 — CID 20702958

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

3-[5-(2,2-dimethylpropanoyl)-3-[5-(3-hydroxypropanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.2]octanyl]-4-methyloxolane-2,5-dione (PubChem CID 20702958) has the molecular formula C29H42O6 and a molecular weight of 486.65 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[2.2.2]octanyl]-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[2.2.2]octanyl]-4-methyloxolane-2,5-dione
• PubChem CID: 20702958
• Molecular Formula: C29H42O6
• Molecular Weight: 486.65 g/mol
• Exact Mass: 486.30
• IUPAC Name: 3-[5-(2,2-dimethylpropanoyl)-3-[5-(3-hydroxypropanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.2]octanyl]-4-methyloxolane-2,5-dione
• SMILES: CC1C(=O)OC(=O)C1C1C2CCC(C(C(=O)C(C)(C)C)C2)C1C1C2CC(C(=O)CCO)C(C2)C1C
• InChI: InChI=1S/C29H42O6/c1-13-18-11-16(12-19(18)21(31)8-9-30)22(13)25-17-7-6-15(10-20(17)26(32)29(3,4)5)24(25)23-14(2)27(33)35-28(23)34/h13-20,22-25,30H,6-12H2,1-5H3
• InChIKey: LDRDMIYUZZRONW-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.65
LogP ≤ 5	4.08
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[2.2.2]octanyl]-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[2.2.2]octanyl]-4-methyloxolane-2,5-dione (CID 20702958) is 3-[5-(2,2-dimethylpropanoyl)-3-[5-(3-hydroxypropanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.2]octanyl]-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[2.2.2]octanyl]-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[2.2.2]octanyl]-4-methyloxolane-2,5-dione is CC1C(=O)OC(=O)C1C1C2CCC(C(C(=O)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[2.2.2]octanyl]-4-methyloxolane-2,5-dione?

The InChIKey is LDRDMIYUZZRONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O6/c1-13-18-11-16(12-19(18)21(31)8-9-30)22(13)25-17-7-6-15(10-20(17)26(32)29(3,4)5)24(25)23-14(2)27(33)35-28(23)34/h13-20,22-25,30H,6-12H2,1-5H3.

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[2.2.2]octanyl]-4-methyloxolane-2,5-dione?

3-[5-(2,2-dimethylpropanoyl)-3-[5-(3-hydroxypropanoyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.2]octanyl]-4-methyloxolane-2,5-dione has a molecular weight of 486.65 g/mol, XLogP of 4.08, 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[2.2.2]octanyl]-4-methyloxolane-2,5-dione is sourced from PubChem (CID 20702958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).