3-[2-(2',2'-dimethylspiro[adamantane-2,5'-oxolane]-3'-yl)-2-methylpropyl]-4-(3-fluoro-3,5-dimethyl-2-oxabicyclo[2.2.1]heptan-6-yl)oxolane-2,5-dione

C31H45FO5 — CID 23405437

About 3-[2-(2',2'-dimethylspiro[adamantane-2,5'-oxolane]-3'-yl)-2-methylpropyl]-4-(3-fluoro-3,5-dimethyl-2-oxabicyclo[2.2.1]heptan-6-yl)oxolane-2,5-dione

3-[2-(2',2'-dimethylspiro[adamantane-2,5'-oxolane]-3'-yl)-2-methylpropyl]-4-(3-fluoro-3,5-dimethyl-2-oxabicyclo[2.2.1]heptan-6-yl)oxolane-2,5-dione (PubChem CID 23405437) has the molecular formula C31H45FO5 and a molecular weight of 516.69 g/mol. Its IUPAC name is 3-[2-(2',2'-dimethylspiro[adamantane-2,5'-oxolane]-3'-yl)-2-methylpropyl]-4-(3-fluoro-3,5-dimethyl-2-oxabicyclo[2.2.1]heptan-6-yl)oxolane-2,5-dione.

Molecular Properties

• Compound Name: 3-[2-(2',2'-dimethylspiro[adamantane-2,5'-oxolane]-3'-yl)-2-methylpropyl]-4-(3-fluoro-3,5-dimethyl-2-oxabicyclo[2.2.1]heptan-6-yl)oxolane-2,5-dione
• PubChem CID: 23405437
• Molecular Formula: C31H45FO5
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.33
• IUPAC Name: 3-[2-(2',2'-dimethylspiro[adamantane-2,5'-oxolane]-3'-yl)-2-methylpropyl]-4-(3-fluoro-3,5-dimethyl-2-oxabicyclo[2.2.1]heptan-6-yl)oxolane-2,5-dione
• SMILES: CC1C(C2C(=O)OC(=O)C2CC(C)(C)C2CC3(OC2(C)C)C2CC4CC(C2)CC3C4)C2CC1C(C)(F)O2
• InChI: InChI=1S/C31H45FO5/c1-15-21-12-22(36-30(21,6)32)24(15)25-20(26(33)35-27(25)34)13-28(2,3)23-14-31(37-29(23,4)5)18-8-16-7-17(10-18)11-19(31)9-16/h15-25H,7-14H2,1-6H3
• InChIKey: DBPLHIHREMEQPY-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2',2'-dimethylspiro[adamantane-2,5'-oxolane]-3'-yl)-2-methylpropyl]-4-(3-fluoro-3,5-dimethyl-2-oxabicyclo[2.2.1]heptan-6-yl)oxolane-2,5-dione?

The IUPAC name of 3-[2-(2',2'-dimethylspiro[adamantane-2,5'-oxolane]-3'-yl)-2-methylpropyl]-4-(3-fluoro-3,5-dimethyl-2-oxabicyclo[2.2.1]heptan-6-yl)oxolane-2,5-dione (CID 23405437) is 3-[2-(2',2'-dimethylspiro[adamantane-2,5'-oxolane]-3'-yl)-2-methylpropyl]-4-(3-fluoro-3,5-dimethyl-2-oxabicyclo[2.2.1]heptan-6-yl)oxolane-2,5-dione.

What is the SMILES notation for 3-[2-(2',2'-dimethylspiro[adamantane-2,5'-oxolane]-3'-yl)-2-methylpropyl]-4-(3-fluoro-3,5-dimethyl-2-oxabicyclo[2.2.1]heptan-6-yl)oxolane-2,5-dione?

The canonical SMILES for 3-[2-(2',2'-dimethylspiro[adamantane-2,5'-oxolane]-3'-yl)-2-methylpropyl]-4-(3-fluoro-3,5-dimethyl-2-oxabicyclo[2.2.1]heptan-6-yl)oxolane-2,5-dione is CC1C(C2C(=O)OC(=O)C2CC(C)(C)C2CC3(OC2(C)C)C2CC4CC(C2)CC3C4)C2CC1C(C)(F)O2.

What is the InChIKey of 3-[2-(2',2'-dimethylspiro[adamantane-2,5'-oxolane]-3'-yl)-2-methylpropyl]-4-(3-fluoro-3,5-dimethyl-2-oxabicyclo[2.2.1]heptan-6-yl)oxolane-2,5-dione?

The InChIKey is DBPLHIHREMEQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45FO5/c1-15-21-12-22(36-30(21,6)32)24(15)25-20(26(33)35-27(25)34)13-28(2,3)23-14-31(37-29(23,4)5)18-8-16-7-17(10-18)11-19(31)9-16/h15-25H,7-14H2,1-6H3.

What are the key properties of 3-[2-(2',2'-dimethylspiro[adamantane-2,5'-oxolane]-3'-yl)-2-methylpropyl]-4-(3-fluoro-3,5-dimethyl-2-oxabicyclo[2.2.1]heptan-6-yl)oxolane-2,5-dione?

3-[2-(2',2'-dimethylspiro[adamantane-2,5'-oxolane]-3'-yl)-2-methylpropyl]-4-(3-fluoro-3,5-dimethyl-2-oxabicyclo[2.2.1]heptan-6-yl)oxolane-2,5-dione has a molecular weight of 516.69 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2',2'-dimethylspiro[adamantane-2,5'-oxolane]-3'-yl)-2-methylpropyl]-4-(3-fluoro-3,5-dimethyl-2-oxabicyclo[2.2.1]heptan-6-yl)oxolane-2,5-dione is sourced from PubChem (CID 23405437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).