(2',3'-dioxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate

C15H20O5 — CID 59229057

IUPAC(2',3'-dioxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC2CC1C1(COC(=O)C1=O)C2
InChIInChI=1S/C15H20O5/c1-3-8(2)13(17)20-11-5-9-4-10(11)15(6-9)7-19-14(18)12(15)16/h8-11H,3-7H2,1-2H3
InChIKeyRNDCNYIKDOKGSC-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.49
Rot. Bonds3

About (2',3'-dioxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate

(2',3'-dioxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate (PubChem CID 59229057) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2',3'-dioxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(2',3'-dioxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate
PubChem CID59229057
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(2',3'-dioxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC2CC1C1(COC(=O)C1=O)C2
InChIInChI=1S/C15H20O5/c1-3-8(2)13(17)20-11-5-9-4-10(11)15(6-9)7-19-14(18)12(15)16/h8-11H,3-7H2,1-2H3
InChIKeyRNDCNYIKDOKGSC-UHFFFAOYSA-N
XLogP1.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2',3'-dioxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate?
The IUPAC name of (2',3'-dioxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate (CID 59229057) is (2',3'-dioxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate.
What is the SMILES notation for (2',3'-dioxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate?
The canonical SMILES for (2',3'-dioxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate is CCC(C)C(=O)OC1CC2CC1C1(COC(=O)C1=O)C2.
What is the InChIKey of (2',3'-dioxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate?
The InChIKey is RNDCNYIKDOKGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-3-8(2)13(17)20-11-5-9-4-10(11)15(6-9)7-19-14(18)12(15)16/h8-11H,3-7H2,1-2H3.
What are the key properties of (2',3'-dioxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate?
(2',3'-dioxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate has a molecular weight of 280.32 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2',3'-dioxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate is sourced from PubChem (CID 59229057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).