3-(3-cyclopropyl-1-adamantyl)oxolane-2,5-dione

C17H22O3 — CID 163411356

IUPAC3-(3-cyclopropyl-1-adamantyl)oxolane-2,5-dione
SMILESO=C1CC(C23CC4CC(CC(C5CC5)(C4)C2)C3)C(=O)O1
InChIInChI=1S/C17H22O3/c18-14-4-13(15(19)20-14)17-7-10-3-11(8-17)6-16(5-10,9-17)12-1-2-12/h10-13H,1-9H2
InChIKeyAATPOTOYMMDVNR-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.07
Rot. Bonds2

About 3-(3-cyclopropyl-1-adamantyl)oxolane-2,5-dione

3-(3-cyclopropyl-1-adamantyl)oxolane-2,5-dione (PubChem CID 163411356) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(3-cyclopropyl-1-adamantyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(3-cyclopropyl-1-adamantyl)oxolane-2,5-dione
PubChem CID163411356
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name3-(3-cyclopropyl-1-adamantyl)oxolane-2,5-dione
SMILESO=C1CC(C23CC4CC(CC(C5CC5)(C4)C2)C3)C(=O)O1
InChIInChI=1S/C17H22O3/c18-14-4-13(15(19)20-14)17-7-10-3-11(8-17)6-16(5-10,9-17)12-1-2-12/h10-13H,1-9H2
InChIKeyAATPOTOYMMDVNR-UHFFFAOYSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropyl-1-adamantyl)oxolane-2,5-dione?
The IUPAC name of 3-(3-cyclopropyl-1-adamantyl)oxolane-2,5-dione (CID 163411356) is 3-(3-cyclopropyl-1-adamantyl)oxolane-2,5-dione.
What is the SMILES notation for 3-(3-cyclopropyl-1-adamantyl)oxolane-2,5-dione?
The canonical SMILES for 3-(3-cyclopropyl-1-adamantyl)oxolane-2,5-dione is O=C1CC(C23CC4CC(CC(C5CC5)(C4)C2)C3)C(=O)O1.
What is the InChIKey of 3-(3-cyclopropyl-1-adamantyl)oxolane-2,5-dione?
The InChIKey is AATPOTOYMMDVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c18-14-4-13(15(19)20-14)17-7-10-3-11(8-17)6-16(5-10,9-17)12-1-2-12/h10-13H,1-9H2.
What are the key properties of 3-(3-cyclopropyl-1-adamantyl)oxolane-2,5-dione?
3-(3-cyclopropyl-1-adamantyl)oxolane-2,5-dione has a molecular weight of 274.36 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropyl-1-adamantyl)oxolane-2,5-dione is sourced from PubChem (CID 163411356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).