6,6-dimethyl-2-phenyl-1,5,7-trioxaspiro[2.5]octane-4,8-dione

C13H12O5 — CID 14940974

IUPAC6,6-dimethyl-2-phenyl-1,5,7-trioxaspiro[2.5]octane-4,8-dione
SMILESCC1(C)OC(=O)C2(OC2c2ccccc2)C(=O)O1
InChIInChI=1S/C13H12O5/c1-12(2)17-10(14)13(11(15)18-12)9(16-13)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKeyNKXYDBCVBIWVJQ-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.33
Rot. Bonds1

About 6,6-dimethyl-2-phenyl-1,5,7-trioxaspiro[2.5]octane-4,8-dione

6,6-dimethyl-2-phenyl-1,5,7-trioxaspiro[2.5]octane-4,8-dione (PubChem CID 14940974) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 6,6-dimethyl-2-phenyl-1,5,7-trioxaspiro[2.5]octane-4,8-dione.

Molecular Properties

Compound Name6,6-dimethyl-2-phenyl-1,5,7-trioxaspiro[2.5]octane-4,8-dione
PubChem CID14940974
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name6,6-dimethyl-2-phenyl-1,5,7-trioxaspiro[2.5]octane-4,8-dione
SMILESCC1(C)OC(=O)C2(OC2c2ccccc2)C(=O)O1
InChIInChI=1S/C13H12O5/c1-12(2)17-10(14)13(11(15)18-12)9(16-13)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKeyNKXYDBCVBIWVJQ-UHFFFAOYSA-N
XLogP1.33
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-phenyl-1,5,7-trioxaspiro[2.5]octane-4,8-dione?
The IUPAC name of 6,6-dimethyl-2-phenyl-1,5,7-trioxaspiro[2.5]octane-4,8-dione (CID 14940974) is 6,6-dimethyl-2-phenyl-1,5,7-trioxaspiro[2.5]octane-4,8-dione.
What is the SMILES notation for 6,6-dimethyl-2-phenyl-1,5,7-trioxaspiro[2.5]octane-4,8-dione?
The canonical SMILES for 6,6-dimethyl-2-phenyl-1,5,7-trioxaspiro[2.5]octane-4,8-dione is CC1(C)OC(=O)C2(OC2c2ccccc2)C(=O)O1.
What is the InChIKey of 6,6-dimethyl-2-phenyl-1,5,7-trioxaspiro[2.5]octane-4,8-dione?
The InChIKey is NKXYDBCVBIWVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-12(2)17-10(14)13(11(15)18-12)9(16-13)8-6-4-3-5-7-8/h3-7,9H,1-2H3.
What are the key properties of 6,6-dimethyl-2-phenyl-1,5,7-trioxaspiro[2.5]octane-4,8-dione?
6,6-dimethyl-2-phenyl-1,5,7-trioxaspiro[2.5]octane-4,8-dione has a molecular weight of 248.23 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-phenyl-1,5,7-trioxaspiro[2.5]octane-4,8-dione is sourced from PubChem (CID 14940974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).